From 9c74be988597c99327a9b3b7876b18713c8fc561 Mon Sep 17 00:00:00 2001
From: ardalan <ardalan@install-fai.cn.uni-duesseldorf.de>
Date: Tue, 18 Oct 2016 16:22:26 +0200
Subject: [PATCH] new Version Ardalan Habil
---
DESCRIPTION | 2 +-
NAMESPACE | 6 +-
R/readSBMLmod.R | 176 ++-
R/sybilSBML.R | 299 ++++
build/vignette.rds | Bin 0 -> 217 bytes
inst/doc/sybilSBML.R | 30 +
inst/doc/sybilSBML.Rnw | 132 ++
inst/doc/sybilSBML.pdf | Bin 0 -> 134817 bytes
man/getSBMLFbcversion.Rd | 44 +
man/getSBMLmodAnnotation.Rd | 44 +
man/getSBMLmodNotes.Rd | 44 +
src/init.c | 4 +
src/sybilSBML.c | 2883 +++++++++++++++++++++++++----------
src/sybilSBML.h | 13 +
14 files changed, 2828 insertions(+), 849 deletions(-)
create mode 100644 build/vignette.rds
create mode 100644 inst/doc/sybilSBML.R
create mode 100644 inst/doc/sybilSBML.Rnw
create mode 100644 inst/doc/sybilSBML.pdf
create mode 100644 man/getSBMLFbcversion.Rd
create mode 100644 man/getSBMLmodAnnotation.Rd
create mode 100644 man/getSBMLmodNotes.Rd
diff --git a/DESCRIPTION b/DESCRIPTION
index be7ca6b..fa20d2d 100644
--- a/DESCRIPTION
+++ b/DESCRIPTION
@@ -14,7 +14,7 @@ License: GPL-3 | file LICENSE
LazyLoad: yes
Collate: generics.R sbmlPtrClass.R sbmlErrorClass.R sybilSBML.R
uglyHack.R readSBMLmod.R zzz.R
-Packaged: 2014-05-21 07:11:55 UTC; gabriel
+Packaged: 2016-10-18 13:31:19 UTC; ardalan
Author: C. Jonathan Fritzemeier [cre, ctb],
Gabriel Gelius-Dietrich [aut],
Deya Alzoubi [ctb]
diff --git a/NAMESPACE b/NAMESPACE
index 26d265c..09e9dba 100644
--- a/NAMESPACE
+++ b/NAMESPACE
@@ -48,5 +48,9 @@ getSBMLunitDefinitionsList,
getSBMLCompartList,
getSBMLSpeciesList,
getSBMLReactionsList,
-readSBMLmod
+readSBMLmod,
+exportSBML,
+getSBMLFbcversion,
+getSBMLmodNotes,
+getSBMLmodAnnotation
)
diff --git a/R/readSBMLmod.R b/R/readSBMLmod.R
index e55f7e8..fee51e4 100644
--- a/R/readSBMLmod.R
+++ b/R/readSBMLmod.R
@@ -247,7 +247,13 @@ parseNotesReact <- function(notes) {
gpr <- sub("GENE[_ ]?ASSOCIATION: *", "", fields_str[j])
gene_rule <- sybil:::.parseBoolean(gpr)
#print(gene_rule)
- }
+
+ }#Ardalan Habil
+ else if (grepl("GPR[_ ]?ASSOCIATION", fields_str[j])) {
+ gpr <- sub("GPR[_ ]?ASSOCIATION: *", "", fields_str[j])
+ gene_rule <- sybil:::.parseBoolean(gpr)
+ }
+
if (charmatch("SUBSYSTEM", fields_str[j], nomatch = -1) != -1) {
subSyst <- sub("SUBSYSTEM: *", "", fields_str[j])
subSyst <- sub("^S_", "", subSyst, perl = TRUE)
@@ -283,6 +289,14 @@ sbmldoc <- openSBMLfile(filename)
message("OK")
+# warning if new Version/Level/
+SBMLlevel<- getSBMLlevel(sbmldoc)
+SBMLversion<- getSBMLversion(sbmldoc)
+FBCversion<-getSBMLFbcversion(sbmldoc)
+if(SBMLlevel == 3 && SBMLversion > 1)
+ warning(paste("No support for Level 3 Version ",SBMLversion))
+if (FBCversion > 2)
+ warning(paste("No support for Fbc Version ",FBCversion))
#------------------------------------------------------------------------------#
# check the model #
@@ -380,6 +394,7 @@ if (mdesc == filename) {
sybil::mod_desc(mod) <- mdesc
+
#------------------------------------------------------------------------------#
# units #
#------------------------------------------------------------------------------#
@@ -430,6 +445,7 @@ missingId(metabolitesList)
metSpIds <- metabolitesList[["id"]]
#nummet <- getSBMLnumSpecies(sbmlmod)
+
if (isTRUE(bndCond)) {
metSpBnd <- metabolitesList[["boundaryCondition"]]
met_id_pos <- !metSpBnd
@@ -485,12 +501,20 @@ gpr <- character(numreact)
hasNotes <- FALSE
hasAnnot <- FALSE
+#FBC contraints @Ardalan Habil
+fbclowbnd<-reactionsList[["fbc_lowbnd"]]
+fbcuppbnd<-reactionsList[["fbc_uppbnd"]]
+fbcgprRules<-reactionsList[["fbc_gprRules"]]
+fbcObjectives<-reactionsList[["fbc_Objectives"]]
+
for (i in 1 : numreact) {
# the notes/annotations field
notes <- reactionsList[["notes"]][i]
annot <- reactionsList[["annotation"]][i]
-
+
+ # Notes und Annotation can be null ( @Ardalan Habil)
+ if(!is.null( reactionsList[["notes"]]))
if (nchar(notes) > 0) {
hasNotes <- TRUE
@@ -504,7 +528,7 @@ for (i in 1 : numreact) {
}
else {
-
+ if(!is.null( reactionsList[["annotation"]]))
if (nchar(annot) > 0) {
hasAnnot <- TRUE
pn <- regexpr("Pathway Name: [^<]+", annot, perl = TRUE)
@@ -512,7 +536,18 @@ for (i in 1 : numreact) {
}
}
-
+
+
+
+ fbcgene_rule <- NA
+ if ( !is.null(fbcgprRules))
+ {
+ fbcgene_rule<- sybil:::.parseBoolean(fbcgprRules[i])
+
+ genes[[i]] <- fbcgene_rule$gene # list of genes
+ rules[i] <- fbcgene_rule$rule # rules
+ gpr[i] <- fbcgprRules[i]
+ }
# Check here if reactants and products lists exist, same for the stoichiometry slot
@@ -565,6 +600,16 @@ for (i in 1 : numreact) {
# }
# the constraints
+
+ #FBC contraints @Ardalan Habil
+ if ( !is.null(fbclowbnd) && !is.null(fbcuppbnd))
+ {
+ lbnd[i] <- checkupplowbnd(fbclowbnd[i])
+ ubnd[i] <- checkupplowbnd(fbcuppbnd[i])
+ }
+ #read from kinetic_law if fbc is empty
+ else
+ {
parm <- reactionsList[["kinetic_law"]][[i]]
if (is.null(parm)) {
ubnd[i] <- def_bnd
@@ -591,10 +636,16 @@ for (i in 1 : numreact) {
# reduced cost? (sbml file)
}
}
-
+ }
+ #FBC Objective @Ardalan Habil
+ if(!is.null(fbcObjectives))
+ {
+ ocof[i]<-as.numeric(fbcObjectives[i])
+ }
+
+
}
-
# ---------------------------------------------------------------------------- #
# search for unused metabolites and unused reactions
@@ -877,7 +928,7 @@ else {
rules <- rules[SKIP_REACTION]
gpr <- gpr[SKIP_REACTION]
- if (isTRUE(hasNotes)) {
+ if (isTRUE(hasNotes) || !is.null(fbcgprRules) ) {
message("GPR mapping ... ", appendLF = FALSE)
#allGenes <- unique(allGenes)
@@ -969,6 +1020,56 @@ react_name_tmp <- sub( "\\s+$", "", react_name_tmp, perl = TRUE)
sybil::react_name(mod) <- react_name_tmp
+#------------------------------------------------------------------------------#
+# Reaction Attr @Ardalan #
+#------------------------------------------------------------------------------#
+# Test for new Slots
+if( .hasSlot(mod,"mod_attr") && .hasSlot(mod,"comp_attr") && .hasSlot(mod,"met_attr") && .hasSlot(mod,"react_attr") )
+ newSybil<-TRUE
+else newSybil<-FALSE
+
+numreact<-nummet <- sum(SKIP_REACTION)
+reactannotation <- reactionsList[["annotation"]][SKIP_REACTION]
+reactnotes <- reactionsList[["notes"]][SKIP_REACTION]
+if(newSybil)
+{
+ sybil::react_attr(mod) <-data.frame(row.names=1:numreact)
+ #Speed optimierung durch notes NULL falls nichts drin steht
+
+ if( !is.null(reactannotation) && length(reactannotation)==numreact )sybil::react_attr(mod)[['annotation']]<-reactannotation
+ if( !is.null(reactnotes) && length(reactnotes)==numreact )sybil::react_attr(mod)[['notes']]<-reactnotes
+}
+
+
+#------------------------------------------------------------------------------#
+# Model Attr @Ardalan #
+#------------------------------------------------------------------------------#
+
+modanno<-getSBMLmodAnnotation(sbmlmod)
+modnotes<-getSBMLmodNotes(sbmlmod)
+if(newSybil)
+{
+ sybil::mod_attr(mod) <-data.frame(row.names=1)
+ if(nchar(modanno)>1)sybil::mod_attr(mod)[['annotation']]<-modanno
+ if(nchar(modnotes)>1)sybil::mod_attr(mod)[['notes']]<-modnotes
+
+}
+
+#------------------------------------------------------------------------------#
+# compartments Attr @Ardalan #
+#------------------------------------------------------------------------------#
+
+numcom<-length(mod_compart(mod))
+comannotation <- compartmentsList[["annotation"]]
+comnotes <- compartmentsList[["notes"]]
+if(newSybil)
+{
+sybil::comp_attr(mod) <-data.frame(row.names=1:numcom)
+if( !is.null(comannotation) && length(comannotation)==numcom )sybil::comp_attr(mod)[['annotation']]<-comannotation
+if( !is.null(comnotes) && length(comnotes)==numcom )sybil::comp_attr(mod)[['notes']]<-comnotes
+
+}
+
#------------------------------------------------------------------------------#
# metabolite id's #
#------------------------------------------------------------------------------#
@@ -1001,6 +1102,67 @@ met_name_tmp <- sub( "\\s+$", "", met_name_tmp, perl = TRUE)
sybil::met_name(mod) <- met_name_tmp
+#------------------------------------------------------------------------------#
+# metabolite attr @Ardalan Habil #
+#------------------------------------------------------------------------------#
+
+#ChemicalFormula Charge Notes Annotation MetaID @Ardalan Habil
+
+metformula <- metabolitesList[["chemicalFormula"]][met_id_pos][SKIP_METABOLITE]
+metcharge <- metabolitesList[["charge"]][met_id_pos][SKIP_METABOLITE]
+
+metnotes <- metabolitesList[["notes"]][met_id_pos][SKIP_METABOLITE]
+metannotation <- metabolitesList[["annotation"]][met_id_pos][SKIP_METABOLITE]
+
+
+metchargenote<-NULL
+metformulanote<-NULL
+# check metnotes for Formula and Charge
+if( !is.null(metnotes) && length(metnotes==nummet))
+{
+ pn <- regexpr("FORMULA: [^<]+", metnotes, perl = TRUE)
+ metformulanote <- substr(metnotes, (pn+9), pn + ((attr(pn, "match.length"))-1))
+ pn <- regexpr("CHARGE: [^<]+", metnotes, perl = TRUE)
+ metchargenote <- substr(metnotes, (pn+8), pn + ((attr(pn, "match.length"))-1))
+ metchargenote <- as.integer(metchargenote)
+ metchargenote[is.na(metchargenote)] <- 0
+}
+
+
+nummet <- sum(SKIP_METABOLITE)
+if(newSybil)
+{
+ # save attributes to met_attr slot
+ sybil::met_attr(mod) <-data.frame(row.names=1:nummet)
+ if( !is.null(metformula) && length(metformula)==nummet)
+ {sybil::met_attr(mod)[['chemicalFormula']]<-metformula}
+ else{
+ if(length(metformulanote)==nummet)
+ { if(max(nchar(metformulanote)) >0)
+ sybil::met_attr(mod)[['chemicalFormula']]<-metformulanote
+ }
+ }
+ if( !is.null(metcharge) && length(metcharge)==nummet && sum(metcharge)!=0)
+ {sybil::met_attr(mod)[['charge']]<-metcharge}
+ else{
+ if( length(metchargenote)==nummet)
+ { if(max(nchar(metchargenote)) >0)
+ sybil::met_attr(mod)[['charge']]<-metchargenote
+ }
+ }
+ if( !is.null(metnotes) && length(metnotes)==nummet)sybil::met_attr(mod)[['notes']]<-metnotes
+ if( !is.null(metannotation) && length(metannotation)==nummet)sybil::met_attr(mod)[['annotation']]<-metannotation
+
+ # Save boundaryCondition when bndCond=FALSE
+ if (!isTRUE(bndCond)) {
+ metBnd <- metabolitesList[["boundaryCondition"]][met_id_pos][SKIP_METABOLITE]
+ # When all metBnd = False -> metabolite removed by extMetFlag
+ if( !is.null(metBnd) && length(metBnd)==nummet && !all(metBnd == FALSE) )sybil::met_attr(mod)[['boundaryCondition']]<-metBnd
+ }
+
+
+}
+
#------------------------------------------------------------------------------#
# check reversibilities #
#------------------------------------------------------------------------------#
diff --git a/R/sybilSBML.R b/R/sybilSBML.R
index c76394e..402200e 100644
--- a/R/sybilSBML.R
+++ b/R/sybilSBML.R
@@ -124,6 +124,17 @@ getSBMLversion <- function(sbmlf) {
return(version)
}
+#------------------------------------------------------------------------------#
+
+getSBMLFbcversion <- function(sbmlf) {
+
+ version <- .Call("getSBMLFbcversion", PACKAGE = "sybilSBML",
+ sbmlPointer(sbmlf)
+ )
+
+ return(version)
+}
+
#------------------------------------------------------------------------------#
@@ -186,6 +197,28 @@ getSBMLmodName <- function(sbmlm) {
return(modn)
}
+#------------------------------------------------------------------------------#
+
+getSBMLmodNotes <- function(sbmlm) {
+
+ modnotes <- .Call("getSBMLmodNotes", PACKAGE = "sybilSBML",
+ sbmlPointer(sbmlm)
+ )
+
+ return(modnotes)
+}
+
+#------------------------------------------------------------------------------#
+
+getSBMLmodAnnotation <- function(sbmlm) {
+
+ modanno <- .Call("getSBMLmodAnnotation", PACKAGE = "sybilSBML",
+ sbmlPointer(sbmlm)
+ )
+
+ return(modanno)
+}
+
#------------------------------------------------------------------------------#
@@ -271,6 +304,272 @@ getSBMLReactionsList <- function(sbmlm) {
}
+#------------------------------------------------------------------------------#
+#export mod to SBML
+deformatSBMLid <- function(idstr) {
+ idstr <- gsub("-", "_DASH_", idstr, fixed = TRUE)
+ idstr <- gsub("(", "_LPAREN_", idstr, fixed = TRUE)
+ idstr <- gsub(")", "_RPAREN_", idstr, fixed = TRUE)
+ idstr <- gsub("[", "_", idstr, fixed = TRUE)
+ idstr <- gsub("]", "", idstr, fixed = TRUE)
+ idstr <- gsub(",", "_COMMA_", idstr, fixed = TRUE)
+ idstr <- gsub(".", "_PERIOD_", idstr, fixed = TRUE)
+ idstr <- gsub("'", "_APOS_", idstr, fixed = TRUE)
+ idstr <- sub("\\(e\\)$", "_e_", idstr)
+ idstr <- gsub("-", "_", idstr, fixed = TRUE)
+ return(idstr)
+}
+
+deformatGene<-function(idstr) {
+ # idstr <- gsub("and", "&&", idstr, fixed = TRUE)
+ # idstr <- gsub("or", "||", idstr, fixed = TRUE)
+ idstr <- gsub("( ", "(", idstr, fixed = TRUE)
+ idstr <- gsub(" (", "(", idstr, fixed = TRUE)
+ idstr <- gsub(") ", ")", idstr, fixed = TRUE)
+ idstr <- gsub(" )", ")", idstr, fixed = TRUE)
+ idstr <- gsub(":", "_", idstr, fixed = TRUE)
+ return(idstr)
+}
+
+exportSBML<- function(morg=NULL,level=2,version=4,FbcLevel=0,filename="export.xml",validation=TRUE){
+ #morg<-modelorg[["modelorg"]]
+ if(class(morg)!="modelorg"){
+ stop("morg has to be of class modelorg\n")
+ }
+
+ ###right
+ if(level==1)
+ {
+ # test if Matrix has no double values
+ if( !all( S(morg) == floor(S(morg))) ) warning("Level 1 does not support double values")
+ FbcLevel=0
+ if(version != 2)
+ {
+ warning("just Level 1 Version 2 will be supported")
+ version=2
+ }
+ }else if (level==2)
+ {
+ FbcLevel=0
+ if(version >5)
+ {
+ warning("Level 2 Version 5 will be supported")
+ version=5
+ }
+ if(version < 1)
+ {
+ warning("Level 2 Version 1 will be supported")
+ version=1
+ }
+ }
+ else if (level==3)
+ { if(FbcLevel >2)FbcLevel=2
+ if(version != 1)
+ {
+ print("Level 3 Version 1 will be supported")
+ version=1
+ }
+
+ }else {
+ stop(" Support just for Level 1,2 and 3 \n")
+ }
+
+ ##All GENES###
+ allgenes<- unique(unlist(genes(morg)))
+ allgenes<-allgenes[allgenes != ""]
+
+
+ ##EXCHANGE REACTIONS##
+ ex <- findExchReact(morg)
+ ex_react<-NULL
+ if(!is.null(ex))
+ {
+ if(!(all(diag(S(morg)[met_pos(ex), react_pos(ex)])==-1)))
+ stop("exchange reactions with Scoeff different than -1\n")
+ ex_react<-as.integer(react_pos(ex))
+ }
+ ### Build wrapper for C Function #####
+
+
+ ##Met Attribute###
+ com_meta_id<- NULL
+ met_meta_id<- NULL
+ com_notes <- NULL
+ com_annotation<- NULL
+ met_notes<- NULL
+ met_anno<- NULL
+ met_bnd<- NULL
+ met_charge<-NULL
+ met_formula<-NULL
+
+ react_notes<-NULL
+ react_anno<-NULL
+
+ mod_notes<-NULL
+ mod_anno<-NULL
+
+ #subsystem
+ # is subsystem Empty
+ if(length( colnames(subSys(morg)))==1 && colnames(subSys(morg))[1]=="" ) modhasubSys<-FALSE
+ else modhasubSys<-TRUE
+
+ newsubS<- NULL
+
+
+ # TODO ATRRIBUTE NUR LESEN BEI NEUER SYBIL VERSION
+
+ if( .hasSlot(morg,"mod_attr") && .hasSlot(morg,"comp_attr") && .hasSlot(morg,"met_attr") && .hasSlot(morg,"react_attr") )
+ newSybil<-TRUE
+ else newSybil<-FALSE
+ ### Start newSybil attr
+ if(newSybil)
+ {
+ if("notes" %in% colnames(mod_attr(morg))) mod_notes<-as.character(mod_attr(morg)[['notes']])
+ if("annotation" %in% colnames(mod_attr(morg))) mod_annotation<-as.character(mod_attr(morg)[['annotation']])
+
+ if("notes" %in% colnames(comp_attr(morg))) com_notes<-as.character(as.list((comp_attr(morg)[['notes']])))
+ if("annotation" %in% colnames(comp_attr(morg))) com_annotation<-as.character(as.list((comp_attr(morg)[['annotation']])))
+
+ if("charge" %in% colnames(met_attr(morg))) met_charge<- as.integer(as.list((met_attr(morg)[['charge']])))
+ if("chemicalFormula" %in% colnames(met_attr(morg))) met_formula<-as.character(as.list((met_attr(morg)[['chemicalFormula']])))
+ if("annotation" %in% colnames(met_attr(morg))) met_anno<-as.character(as.list((met_attr(morg)[['annotation']])))
+ if("boundaryCondition" %in% colnames(met_attr(morg))) met_bnd<-as.logical(as.list((met_attr(morg)[['boundaryCondition']])))
+
+ if("notes" %in% colnames(met_attr(morg)))
+ { # delete Formular and charge from notes to do
+ met_notes<-as.character(as.list((met_attr(morg)[['notes']])))
+ if (!is.null(met_charge) || !is.null(met_formula))
+ {
+ for ( i in 1:met_num(morg))
+ {
+
+ if(nchar(met_notes[i])> 8)
+ {
+ # Have Assocation in Notes?yes: replace no: append
+
+ if (regexpr("html:p", met_notes[i], fixed = TRUE) == -1)tag <- "p"
+ else tag <- "html:p"
+
+
+ if (!is.null(met_formula))
+ {
+ haveform<-grepl("FORMULA: [^<]+",met_notes[i])
+ #Have Gene if not ->no need to write in FBC2
+ if(haveform)
+ {
+ if(FbcLevel==0)met_notes[i]<-sub("FORMULA: [^<]+",paste("FORMULA: ",met_formula[i], sep = ""), met_notes[i], perl = TRUE)
+ else met_notes[i]<-sub(paste("<",tag,">","FORMULA: [^<]+","</",tag,">",sep = ""),"",met_notes[i], perl = TRUE)
+ }
+ else if(FbcLevel==0) met_notes[i]<-gsub("</notes>",paste("<",tag,">","FORMULA: ",met_formula[i],"</",tag,">","\n</notes>",sep = ""),met_notes[i])
+ }
+ if (!is.null(met_charge))
+ {
+ havecharge<-grepl("CHARGE: [^<]+",met_notes[i])
+ #Have Subsystem
+ if(havecharge)
+ {
+ if(FbcLevel !=0 || (level==2 && version==1 ))
+ met_notes[i]<-sub(paste("<",tag,">","CHARGE: [^<]+","</",tag,">",sep = ""),"",met_notes[i], perl = TRUE)
+ else met_notes[i]<-sub("CHARGE: [^<]+",paste("CHARGE: ",met_charge[i], sep = ""), met_notes[i], perl = TRUE)
+
+
+ }
+ else if(FbcLevel==0) if(level!=2 && version!=1) met_notes[i]<-gsub("</notes>",paste("<",tag,">","CHARGE: ",met_charge[i],"</",tag,">","\n</notes>",sep = ""),met_notes[i])
+ }
+ }
+ }
+ }
+
+ }
+ if("annotation" %in% colnames(react_attr(morg))) react_anno<-as.character(as.list((react_attr(morg)[['annotation']])))
+
+ # Merge Notes with "our" Notes and make sure gpr Rules from gpr
+ if("notes" %in% colnames(react_attr(morg)))
+ {
+ react_notes<-as.character(as.list((react_attr(morg)[['notes']])))
+ # using
+ # SubSystem EXISTIERT nicht colnames(subSys(ec))
+
+ for ( i in 1:react_num(morg))
+ {
+ # using the for loop
+ if(modhasubSys)newsubS[i]<- paste(names(which(subSys(morg)[i,])), collapse=", ")
+ if(nchar(react_notes[i])> 8)
+ {
+ # Have Association in Notes? yes: replace no: append
+
+ if (regexpr("html:p", react_notes[i], fixed = TRUE) == -1)tag <- "p"
+ else tag <- "html:p"
+
+ havegene<-grepl("GENE[_ ]?ASSOCIATION: [^<]+",react_notes[i])
+ havesub<-grepl("SUBSYSTEM: [^<]+",react_notes[i])
+
+ #Have Gene if not ->no need to write in FBC2
+ if(havegene)
+ {
+ if(FbcLevel==2) react_notes[i]<-sub(paste("<",tag,">","GENE[_ ]?ASSOCIATION: [^<]+","</",tag,">",sep = ""),"",react_notes[i], perl = TRUE)
+ else react_notes[i]<-sub("GENE[_ ]?ASSOCIATION: [^<]+",paste("GENE_ASSOCIATION: ",gpr(morg)[i], sep = ""), react_notes[i], perl = TRUE)
+ }
+ else if(FbcLevel!=2)react_notes[i]<-gsub("</notes>",paste("<",tag,">","GENE_ASSOCIATION: ",gpr(morg)[i],"</",tag,">","\n</notes>",sep = ""),react_notes[i])
+
+ #Have Subsystem
+ if(havesub)react_notes[i]<-sub("SUBSYSTEM: [^<]+",paste("SUBSYSTEM: ",newsubS[i], sep = ""), react_notes[i], perl = TRUE)
+ else if(modhasubSys) react_notes[i]<-gsub("</notes>",paste("<",tag,">","SUBSYSTEM: ",newsubS[i],"</",tag,">","\n</notes>",sep = ""),react_notes[i])
+ }
+ }
+ }
+
+
+ } ####END newSybil attr
+
+ # Subsystem
+ if(is.null(newsubS) && !(modhasubSys) ) for ( i in 1:react_num(morg)) {newsubS[i]<- paste(names(which(subSys(morg)[i,])), collapse=", ")}
+
+ newmet_id <- paste0("M_", (deformatSBMLid(met_id(morg))))
+ #newmet_id <- sub("\\[(\\w)\\]$", "_\\1", newmet_id) # append compartment id, if in postfix with square brkts
+
+ newreact_id <- paste0("R_", deformatSBMLid(react_id(morg)))
+ newmet_comp<-mod_compart(morg)[met_comp(morg)]
+
+
+ success <-.Call("exportSBML", PACKAGE = "sybilSBML",
+ as.integer(version),
+ as.integer(level),
+ as.integer(FbcLevel),
+ as.character(filename),
+ SYBIL_SETTINGS("MAXIMUM"),
+ as.character(mod_desc(morg)),
+ as.character(mod_name(morg)),
+ as.character(mod_compart(morg)),
+ as.character(newmet_id),
+ as.character(met_name(morg)),
+ as.character(newmet_comp),
+ met_formula,
+ met_charge,
+ as.character(newreact_id),
+ as.character(react_name(morg)),
+ as.logical(react_rev(morg)),
+ as.numeric(lowbnd(morg)),
+ as.numeric(uppbnd(morg)),
+ as.integer(obj_coef(morg)),
+ as.character(newsubS),
+ as.character(deformatGene(gpr(morg))),
+ as.numeric(shrinkMatrix(morg,j=1:react_num(morg))),
+ mod_notes,
+ mod_anno,
+ com_notes,
+ com_annotation,
+ met_notes,
+ met_anno,
+ met_bnd,
+ react_notes,
+ react_anno,
+ ex_react,
+ as.character(deformatGene(allgenes))
+ )
+ return (success)
+}
+
diff --git a/build/vignette.rds b/build/vignette.rds
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diff --git a/inst/doc/sybilSBML.R b/inst/doc/sybilSBML.R
new file mode 100644
index 0000000..3b366b5
--- /dev/null
+++ b/inst/doc/sybilSBML.R
@@ -0,0 +1,30 @@
+### R code from vignette source 'sybilSBML.Rnw'
+### Encoding: UTF-8
+
+###################################################
+### code chunk number 1: sybilSBML.Rnw:85-87 (eval = FALSE)
+###################################################
+## library(sybilSBML)
+## model <- readSBMLmod("<model>.xml")
+
+
+###################################################
+### code chunk number 2: sybilSBML.Rnw:103-106
+###################################################
+library(sybilSBML)
+mp <- system.file(package = "sybilSBML", "extdata")
+ec_mod <- file.path(mp, "ecoli_core_model.xml")
+
+
+###################################################
+### code chunk number 3: sybilSBML.Rnw:109-110
+###################################################
+mod <- readSBMLmod(ec_mod, bndCond = FALSE)
+
+
+###################################################
+### code chunk number 4: sybilSBML.Rnw:123-124
+###################################################
+err <- validateSBMLdocument(ec_mod)
+
+
diff --git a/inst/doc/sybilSBML.Rnw b/inst/doc/sybilSBML.Rnw
new file mode 100644
index 0000000..5d11fdf
--- /dev/null
+++ b/inst/doc/sybilSBML.Rnw
@@ -0,0 +1,132 @@
+\documentclass[a4paper,headings=small]{scrartcl}
+\usepackage[english]{babel}
+\usepackage[T1]{fontenc}
+\usepackage[utf8]{inputenc}
+\usepackage{textcomp,lmodern}
+\typearea[current]{last}
+\usepackage{fixltx2e,mparhack,mathdots}
+
+\usepackage{natbib}
+%\usepackage{hyperref}
+
+\usepackage{microtype}
+
+\newcommand{\Comp}[1]{\texttt{#1}}
+% bash command prompt
+\DeclareRobustCommand{\PROMPTL}{\Comp{\$}}
+
+% just a bash command
+\DeclareRobustCommand{\COML}[1]{%
+ \small{\PROMPTL\Comp{ #1}}
+}
+% bash command with quote environment
+\DeclareRobustCommand{\COMML}[1]{%
+ \begin{quote}%
+ \small{\PROMPTL\Comp{ #1}}
+ \end{quote}
+}
+
+\addtolength{\skip\footins}{0.5\baselineskip}
+\usepackage{fnpos}
+
+
+% \hypersetup{
+% pdftitle = {sybilSBML -- Quick Start},
+% pdfauthor = {Gabriel Gelius-Dietrich},
+% pdfsubject = {SBML support for SyBiL},
+% pdfkeywords = {SBML},
+% pdfborder = {0 0 0},
+% pdfhighlight = {/N}
+% }
+
+
+\newcommand{\pkg}[1]{\emph{#1}}
+\newcommand{\CRANpkg}[1]{\href{http://CRAN.R-project.org/package=#1}{\pkg{#1}}}
+%\newcommand{\pkgname}{\CRANpkg{sybilSBML}}
+\newcommand{\pkgname}{\emph{sybilSBML}}
+\newcommand{\prgname}[1]{\textsc{#1}}
+
+
+\begin{document}
+\title{sybilSBML -- Quick Start}
+%\VignetteIndexEntry{Package sybilSBML -- Quick Start}
+%\VignettePackage{sybilSBML}
+\author{Gabriel Gelius-Dietrich}
+
+\maketitle
+
+
+\section{Introduction}
+
+The package \pkgname{} is an addition to package
+\pkg{sybil}\footnote{\texttt{http://CRAN.R-project.org/package=sybil}}
+providing support for
+metabolic networks written in SBML (Systems Biology Markup Language), in
+particular those developed by Bernhard \O. Palsson's
+lab\footnote{\texttt{http://gcrg.ucsd.edu/}} and those from the BiGG
+database\footnote{\texttt{http://bigg.ucsd.edu/}} \citep{Schellenberger:2010fk}.
+\nocite{Becker:2007uq,Schellenberger:2011fk}
+
+
+\section{Installation}
+
+The package \pkgname{} depends on a working installation of
+LibSBML \citep{Bornstein:2008uq} available from the SBML
+homepage\footnote{\texttt{http://www.sbml.org/}, libSBML version 5.6.0 or higher}
+(in particular libraries and header files).
+See \Comp{INSTALL} for installation instructions and platform specific details.
+
+
+\section{Usage}
+
+The package \pkgname{} provides the command \Comp{readSBMLmod()} which reads
+SBML formated files and returns instances of class \Comp{modelorg}.
+
+<<eval=FALSE>>=
+library(sybilSBML)
+model <- readSBMLmod("<model>.xml")
+@
+
+
+\section{Input files}
+
+The function \Comp{readSBMLmod()} reads metabolic network models written in
+SBML format (Systems Biology Markup Language). Among the models available in
+this de-facto standard format are in particular those developed by
+Bernhard \O. Palsson's lab.
+
+The file \Comp{ecoli\_core\_model.xml} (in \Comp{extdata/}) contains an
+exemplarily metabolic network written in SBML for the core energy metabolism
+of \emph{E.~coli} \citep{Palsson:2006fk,Orth:2010fk}.
+The exact location of the file can be retrieved with the \Comp{system.file()}
+command:
+<<>>=
+library(sybilSBML)
+mp <- system.file(package = "sybilSBML", "extdata")
+ec_mod <- file.path(mp, "ecoli_core_model.xml")
+@
+The model can be read in by using the command \Comp{readSBMLmod()}:
+<<print=true>>=
+mod <- readSBMLmod(ec_mod, bndCond = FALSE)
+@
+The metabolite id's of the SBML files are written in the format
+\Comp{M\_<metabolite abbreviation>\_<compartment abbreviation>}. The compartment
+abbreviation is a one letter abbreviation, e.\,g. \Comp{c} for cytosol. All
+metabolites outside the system boundary belong to compartment \Comp{b}. Those
+metabolites are transported into or outside the system. As long as they are
+mentioned, the network is closed. The function \Comp{readSBMLmod()} will remove
+them in order to produce an open network.
+
+\section{Validation of input files}
+
+SBML files can be validated by using the command \Comp{validateSBMLdocument()}:
+<<>>=
+err <- validateSBMLdocument(ec_mod)
+@
+The variable \Comp{err} is of class \Comp{sbmlError}, storing error messages
+generated by the validation procedure.
+
+\bibliographystyle{abbrvnat}
+\bibliography{sybilSBML}
+
+\end{document}
diff --git a/inst/doc/sybilSBML.pdf b/inst/doc/sybilSBML.pdf
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diff --git a/man/getSBMLFbcversion.Rd b/man/getSBMLFbcversion.Rd
new file mode 100644
index 0000000..326a48c
--- /dev/null
+++ b/man/getSBMLFbcversion.Rd
@@ -0,0 +1,44 @@
+\name{getSBMLFbcversion}
+\alias{getSBMLFbcversion}
+
+\title{
+ Get SBML Version
+}
+
+\description{
+ Retrieve SBML FBC version of SBML file.
+}
+
+\usage{
+ getSBMLversion(sbmlf)
+}
+
+\arguments{
+ \item{sbmlf}{
+ An object of class \code{\linkS4class{sbmlPtr}} as returned by
+ \code{\link{openSBMLfile}}. This is basically a pointer to a SBML document.
+ }
+}
+
+\value{
+ A single integer value containing the SBML FBC version of the SBML file.
+}
+
+\references{
+ Bornstein, B. J., Keating, S. M., Jouraku, A., and Hucka M. (2008)
+ LibSBML: An API Library for SBML. \emph{Bioinformatics} \bold{24},
+ 880--881.
+}
+
+\author{
+ Gabriel Gelius-Dietrich <geliudie@uni-duesseldorf.de>
+
+ Maintainer: Claus Jonathan Fritzemeier <clausjonathan.fritzemeier@uni-duesseldorf.de>
+}
+
+
+\seealso{
+ \code{\link{openSBMLfile}}, \code{\linkS4class{sbmlPtr}}
+}
+
+\keyword{ IO }
diff --git a/man/getSBMLmodAnnotation.Rd b/man/getSBMLmodAnnotation.Rd
new file mode 100644
index 0000000..c24372b
--- /dev/null
+++ b/man/getSBMLmodAnnotation.Rd
@@ -0,0 +1,44 @@
+\name{getSBMLmodAnnotation}
+\alias{getSBMLmodAnnotation}
+
+\title{
+ Get Model Annotation
+}
+
+\description{
+ Retrieve model annotation of a SBML model
+}
+
+\usage{
+ getSBMLmodName(sbmlm)
+}
+
+\arguments{
+ \item{sbmlm}{
+ An object of class \code{\linkS4class{sbmlPtr}} as returned by
+ \code{\link{getSBMLmodel}}. This is basically a pointer to a SBML model.
+ }
+}
+
+\value{
+ A single character string containing the model annotation of the SBML model.
+}
+
+\references{
+ Bornstein, B. J., Keating, S. M., Jouraku, A., and Hucka M. (2008)
+ LibSBML: An API Library for SBML. \emph{Bioinformatics} \bold{24},
+ 880--881.
+}
+
+\author{
+ Gabriel Gelius-Dietrich <geliudie@uni-duesseldorf.de>
+
+ Maintainer: Claus Jonathan Fritzemeier <clausjonathan.fritzemeier@uni-duesseldorf.de>
+}
+
+
+\seealso{
+ \code{\link{getSBMLmodel}}, \code{\linkS4class{sbmlPtr}}
+}
+
+\keyword{ IO }
diff --git a/man/getSBMLmodNotes.Rd b/man/getSBMLmodNotes.Rd
new file mode 100644
index 0000000..d5843ca
--- /dev/null
+++ b/man/getSBMLmodNotes.Rd
@@ -0,0 +1,44 @@
+\name{getSBMLmodNotes}
+\alias{getSBMLmodNotes}
+
+\title{
+ Get Model Note
+}
+
+\description{
+ Retrieve model notes of a SBML model
+}
+
+\usage{
+ getSBMLmodName(sbmlm)
+}
+
+\arguments{
+ \item{sbmlm}{
+ An object of class \code{\linkS4class{sbmlPtr}} as returned by
+ \code{\link{getSBMLmodel}}. This is basically a pointer to a SBML model.
+ }
+}
+
+\value{
+ A single character string containing the model notes of the SBML model.
+}
+
+\references{
+ Bornstein, B. J., Keating, S. M., Jouraku, A., and Hucka M. (2008)
+ LibSBML: An API Library for SBML. \emph{Bioinformatics} \bold{24},
+ 880--881.
+}
+
+\author{
+ Gabriel Gelius-Dietrich <geliudie@uni-duesseldorf.de>
+
+ Maintainer: Claus Jonathan Fritzemeier <clausjonathan.fritzemeier@uni-duesseldorf.de>
+}
+
+
+\seealso{
+ \code{\link{getSBMLmodel}}, \code{\linkS4class{sbmlPtr}}
+}
+
+\keyword{ IO }
diff --git a/src/init.c b/src/init.c
index 59a802a..5632ae6 100644
--- a/src/init.c
+++ b/src/init.c
@@ -45,6 +45,8 @@ static const R_CallMethodDef callMethods[] = {
{"getSBMLmodel", (DL_FUNC) &getSBMLmodel, 2},
{"getSBMLmodId", (DL_FUNC) &getSBMLmodId, 1},
{"getSBMLmodName", (DL_FUNC) &getSBMLmodName, 1},
+ {"getSBMLmodNotes", (DL_FUNC) &getSBMLmodNotes, 1},
+ {"getSBMLmodAnnotation", (DL_FUNC) &getSBMLmodAnnotation, 1},
{"getSBMLnumCompart", (DL_FUNC) &getSBMLnumCompart, 1},
{"getSBMLnumSpecies", (DL_FUNC) &getSBMLnumSpecies, 1},
{"getSBMLnumReactions", (DL_FUNC) &getSBMLnumReactions, 1},
@@ -52,6 +54,8 @@ static const R_CallMethodDef callMethods[] = {
{"getSBMLCompartList", (DL_FUNC) &getSBMLCompartList, 1},
{"getSBMLSpeciesList", (DL_FUNC) &getSBMLSpeciesList, 1},
{"getSBMLReactionsList", (DL_FUNC) &getSBMLReactionsList, 1},
+ {"exportSBML", (DL_FUNC) &exportSBML, 33},
+ {"getSBMLFbcversion", (DL_FUNC) &getSBMLFbcversion, 1},
{NULL, NULL, 0}
};
diff --git a/src/sybilSBML.c b/src/sybilSBML.c
index 2c89694..912d752 100644
--- a/src/sybilSBML.c
+++ b/src/sybilSBML.c
@@ -1,30 +1,63 @@
/* sybilSBML.c
- Link to libSBML for sybil.
+ Link to libSBML for sybil.
- Copyright (C) 2010-2013 Gabriel Gelius-Dietrich, Dpt. for Bioinformatics,
- Institute for Informatics, Heinrich-Heine-University, Duesseldorf, Germany.
- All right reserved.
- Email: geliudie@uni-duesseldorf.de
-
- This file is part of sybilSBML.
-
- SybilSBML is free software: you can redistribute it and/or modify
- it under the terms of the GNU General Public License as published by
- the Free Software Foundation, either version 3 of the License, or
- (at your option) any later version.
-
- SybilSBML is distributed in the hope that it will be useful,
- but WITHOUT ANY WARRANTY; without even the implied warranty of
- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU General Public License for more details.
-
- You should have received a copy of the GNU General Public License
- along with sybilSBML. If not, see <http://www.gnu.org/licenses/>.
+ Copyright (C) 2010-2013 Gabriel Gelius-Dietrich, Dpt. for Bioinformatics,
+Institute for Informatics, Heinrich-Heine-University, Duesseldorf, Germany.
+All right reserved.
+Email: geliudie@uni-duesseldorf.de
+
+This file is part of sybilSBML.
+
+SybilSBML is free software: you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation, either version 3 of the License, or
+(at your option) any later version.
+
+SybilSBML is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License
+along with sybilSBML. If not, see <http://www.gnu.org/licenses/>.
*/
#include "sybilSBML.h"
+//new includes @Ardalan Habil
+#include <stdlib.h>
+#include <string.h>
+#include <sbml/xml/XMLTriple.h>
+#include <sbml/annotation/CVTerm.h>
+#include <sbml/annotation/RDFAnnotationParser.h>
+#include <sbml/annotation/ModelHistory.h>
+#include <sbml/math/ASTNode.h>
+#include <math.h>
+
+/* FBCv1includes */
+
+#include <sbml/extension/SBMLExtensionRegister.h>
+#include <sbml/extension/SBMLDocumentPlugin.h>
+
+#include <sbml/packages/fbc/common/fbcfwd.h>
+
+/* FBC PLUGINS*/
+#include <sbml/packages/fbc/extension/FbcSBMLDocumentPlugin.h>
+#include <sbml/packages/fbc/extension/FbcModelPlugin.h>
+#include <sbml/packages/fbc/extension/FbcReactionPlugin.h>
+#include <sbml/packages/fbc/extension/FbcSpeciesPlugin.h>
+
+#include <sbml/packages/fbc/sbml/FluxBound.h>
+#include <sbml/packages/fbc/sbml/Objective.h>
+#include <sbml/packages/fbc/sbml/FluxObjective.h>
+#include <sbml/packages/fbc/sbml/GeneProduct.h>
+#include <sbml/packages/fbc/sbml/GeneProductRef.h>
+#include <sbml/packages/fbc/sbml/GeneProductAssociation.h>
+#include <sbml/packages/fbc/sbml/FbcAssociation.h>
+#include <sbml/packages/fbc/sbml/FbcAnd.h>
+#include <sbml/packages/fbc/sbml/FbcOr.h>
+
static SEXP tagSBMLmodel;
static SEXP tagSBMLdocument;
@@ -37,12 +70,12 @@ static SEXP tagSBMLdocument;
/* -------------------------------------------------------------------------- */
/* finalizer for sbml document objects */
static void sbmlDocumentFinalizer (SEXP sbmldoc) {
- if (!R_ExternalPtrAddr(sbmldoc)) {
- return;
- }
- else {
- delDocument(sbmldoc);
- }
+ if (!R_ExternalPtrAddr(sbmldoc)) {
+ return;
+ }
+ else {
+ delDocument(sbmldoc);
+ }
}
@@ -50,12 +83,12 @@ static void sbmlDocumentFinalizer (SEXP sbmldoc) {
/* finalizer for sbml model objects */
/*
static void sbmlModelFinalizer (SEXP sbmlmodel) {
- if (!R_ExternalPtrAddr(sbmlmodel)) {
- return;
- }
- else {
- delModel(sbmlmodel);
- }
+if (!R_ExternalPtrAddr(sbmlmodel)) {
+return;
+}
+else {
+delModel(sbmlmodel);
+}
}
*/
@@ -66,53 +99,145 @@ static void sbmlModelFinalizer (SEXP sbmlmodel) {
/* check for pointer to sbml document */
SEXP isSBMLdocptr(SEXP ptr) {
-
- SEXP out = R_NilValue;
-
- if ( (TYPEOF(ptr) == EXTPTRSXP) &&
- (R_ExternalPtrTag(ptr) == tagSBMLdocument) ) {
- out = Rf_ScalarLogical(1);
- }
- else {
- out = Rf_ScalarLogical(0);
- }
-
- return out;
+
+ SEXP out = R_NilValue;
+
+ if ( (TYPEOF(ptr) == EXTPTRSXP) &&
+ (R_ExternalPtrTag(ptr) == tagSBMLdocument) ) {
+ out = Rf_ScalarLogical(1);
+ }
+ else {
+ out = Rf_ScalarLogical(0);
+ }
+
+ return out;
}
/* check for pointer to sbml model */
SEXP isSBMLmodptr(SEXP ptr) {
-
- SEXP out = R_NilValue;
-
- if ( (TYPEOF(ptr) == EXTPTRSXP) &&
- (R_ExternalPtrTag(ptr) == tagSBMLmodel) ) {
- out = Rf_ScalarLogical(1);
- }
- else {
- out = Rf_ScalarLogical(0);
- }
-
- return out;
+
+ SEXP out = R_NilValue;
+
+ if ( (TYPEOF(ptr) == EXTPTRSXP) &&
+ (R_ExternalPtrTag(ptr) == tagSBMLmodel) ) {
+ out = Rf_ScalarLogical(1);
+ }
+ else {
+ out = Rf_ScalarLogical(0);
+ }
+
+ return out;
}
/* check for NULL pointer */
SEXP isNULLptr(SEXP ptr) {
+
+ SEXP out = R_NilValue;
+
+ if ( (TYPEOF(ptr) == EXTPTRSXP) &&
+ (R_ExternalPtrAddr(ptr) == NULL) ) {
+ out = Rf_ScalarLogical(1);
+ }
+ else {
+ out = Rf_ScalarLogical(0);
+ }
+
+ return out;
+}
- SEXP out = R_NilValue;
- if ( (TYPEOF(ptr) == EXTPTRSXP) &&
- (R_ExternalPtrAddr(ptr) == NULL) ) {
- out = Rf_ScalarLogical(1);
- }
- else {
- out = Rf_ScalarLogical(0);
- }
+/* -------------------------------------------------------------------------- */
+/* Helper functions */
+/* -------------------------------------------------------------------------- */
- return out;
+
+// append two string
+char * append_strings(const char * old, const char * new, const char* delim)
+{
+ // find the size of the string to allocate
+ size_t len = strlen(old) + strlen(new) + strlen(delim) + 1;
+
+ // allocate a pointer to the new string
+ char *out = malloc(len);
+
+ // concat both strings and return
+ sprintf(out, "%s%s%s", old, delim , new);
+
+ return out;
}
+
+// Parse Anntatation to modelorg
+const char* parseAnnotationTomorg(XMLNode_t* xml)
+{
+ const XMLNode_t* rdf =NULL;
+ const XMLNode_t* desc = NULL;
+ rdf = XMLNode_getChildForName(xml,"RDF");
+ if(rdf !=NULL) desc= XMLNode_getChildForName(rdf,"Description");
+ const char* annoString = "";
+ int firstelement=1;
+ if (desc!=NULL)
+ {
+
+ int num=0;
+ for(num=0;num<XMLNode_getNumChildren(desc);num++)
+ {
+ const char* pref= XMLNode_getPrefix(XMLNode_getChild(desc,num));
+
+ if( strcmp(pref,"bqbiol")==0 || strcmp(pref,"bqmodel")==0 )
+ {
+ CVTerm_t* cv= CVTerm_createFromNode(XMLNode_getChild(desc,num));
+ if( CVTerm_getNumResources(cv)>0 )
+ {
+ int numR=0;
+ if(strcmp(pref,"bqbiol")==0)
+ {
+ const char* bioQual = append_strings("bqbiol",BiolQualifierType_toString( CVTerm_getBiologicalQualifierType(cv)),"_");
+ if(firstelement==0) annoString = append_strings(annoString,bioQual,";");
+ else
+ {
+ annoString = append_strings(annoString,bioQual,"");
+ firstelement=0;
+ }
+
+ }
+ if(strcmp(pref,"bqmodel")==0)
+ {
+ const char* modQual = append_strings("bqmodel",ModelQualifierType_toString( CVTerm_getModelQualifierType(cv)),"_");
+ if(firstelement==0)annoString = append_strings(annoString,modQual,";");
+
+ else
+ {
+ annoString = append_strings(annoString,modQual,"");
+ firstelement=0;
+ }
+ }
+
+ for(numR=0;numR<CVTerm_getNumResources(cv);numR++)
+ {
+ // sprintf(annoString+strlen(annoString),"__%s", CVTerm_getResourceURI(cv,numR));
+ annoString = append_strings(annoString,CVTerm_getResourceURI(cv,numR),";");
+ }
+
+ }
+ }
+
+
+ }
+ return annoString;
+ }
+ else
+ {
+ return "";
+ }
+
+
+ return "";
+}
+
+
+
/* -------------------------------------------------------------------------- */
/* API-Functions */
/* -------------------------------------------------------------------------- */
@@ -120,299 +245,326 @@ SEXP isNULLptr(SEXP ptr) {
/* -------------------------------------------------------------------------- */
/* initialize sybilSBML */
SEXP initSBML(void) {
- tagSBMLmodel = Rf_install("TYPE_SBML_MODEL");
- tagSBMLdocument = Rf_install("TYPE_SBML_DOCUMENT");
- return R_NilValue;
+ tagSBMLmodel = Rf_install("TYPE_SBML_MODEL");
+ tagSBMLdocument = Rf_install("TYPE_SBML_DOCUMENT");
+ return R_NilValue;
}
/* -------------------------------------------------------------------------- */
/* get libsbml version number (dotted version) */
SEXP getLibSBMLversion() {
-
- SEXP out = R_NilValue;
-
- const char *vstr = getLibSBMLDottedVersion();
-
- out = Rf_mkString(vstr);
-
- return out;
-
+
+ SEXP out = R_NilValue;
+
+ const char *vstr = getLibSBMLDottedVersion();
+
+ out = Rf_mkString(vstr);
+
+ return out;
+
}
/* -------------------------------------------------------------------------- */
/* remove sbml document pointer */
SEXP delDocument(SEXP sbmldoc) {
-
- SEXP out = R_NilValue;
- SBMLDocument_t *del = NULL;
-
- checkDocument(sbmldoc);
-
- del = R_ExternalPtrAddr(sbmldoc);
-
- SBMLDocument_free(del);
- R_ClearExternalPtr(sbmldoc);
-
- return out;
+
+ SEXP out = R_NilValue;
+ SBMLDocument_t *del = NULL;
+
+ checkDocument(sbmldoc);
+
+ del = R_ExternalPtrAddr(sbmldoc);
+
+ SBMLDocument_free(del);
+ R_ClearExternalPtr(sbmldoc);
+
+ return out;
}
/* -------------------------------------------------------------------------- */
/* remove model pointer */
SEXP delModel(SEXP sbmlmodel) {
-
- SEXP out = R_NilValue;
- /* Model_t *del = NULL; */
-
- checkModel(sbmlmodel);
-
- /* del = R_ExternalPtrAddr(sbmlmodel); */
-
- /* Model_free(del); */
- R_ClearExternalPtr(sbmlmodel);
-
- return out;
+
+ SEXP out = R_NilValue;
+ /* Model_t *del = NULL; */
+
+ checkModel(sbmlmodel);
+
+ /* del = R_ExternalPtrAddr(sbmlmodel); */
+
+ /* Model_free(del); */
+ R_ClearExternalPtr(sbmlmodel);
+
+ return out;
}
/* -------------------------------------------------------------------------- */
/* read SBML file */
SEXP readSBMLfile(SEXP fname, SEXP ptrtype) {
-
- SEXP sfext = R_NilValue;
- SEXP ptr, class, file;
- const char *rfname = CHAR(STRING_ELT(fname, 0));
-
- SBMLDocument_t *sbmldoc;
-
- /* create sbml document pointer */
- PROTECT(ptr = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(ptr, 0, STRING_ELT(ptrtype, 0));
-
- PROTECT(class = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(class, 0, Rf_mkChar("sbml_doc_ptr"));
-
- PROTECT(file = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(file, 0, Rf_mkChar("file_name"));
-
- /* read the model xml file */
- sbmldoc = readSBML(rfname);
-
- sfext = R_MakeExternalPtr(sbmldoc, tagSBMLdocument, R_NilValue);
- PROTECT(sfext);
- R_RegisterCFinalizerEx(sfext, sbmlDocumentFinalizer, TRUE);
- Rf_setAttrib(ptr, class, sfext);
- Rf_setAttrib(ptr, file, fname);
- Rf_classgets(ptr, class);
-
- UNPROTECT(4);
-
- return ptr;
+
+ SEXP sfext = R_NilValue;
+ SEXP ptr, class, file;
+ const char *rfname = CHAR(STRING_ELT(fname, 0));
+
+ SBMLDocument_t *sbmldoc;
+
+ /* create sbml document pointer */
+ PROTECT(ptr = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(ptr, 0, STRING_ELT(ptrtype, 0));
+
+ PROTECT(class = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(class, 0, Rf_mkChar("sbml_doc_ptr"));
+
+ PROTECT(file = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(file, 0, Rf_mkChar("file_name"));
+
+ /* read the model xml file */
+ sbmldoc = readSBML(rfname);
+
+ sfext = R_MakeExternalPtr(sbmldoc, tagSBMLdocument, R_NilValue);
+ PROTECT(sfext);
+ R_RegisterCFinalizerEx(sfext, sbmlDocumentFinalizer, TRUE);
+ Rf_setAttrib(ptr, class, sfext);
+ Rf_setAttrib(ptr, file, fname);
+ Rf_classgets(ptr, class);
+
+ UNPROTECT(4);
+
+ return ptr;
}
/* -------------------------------------------------------------------------- */
/* get sbml document level */
SEXP getSBMLlevel(SEXP sbmldoc) {
-
- SEXP out = R_NilValue;
- unsigned int level;
-
- checkDocument(sbmldoc);
-
- level = SBMLDocument_getLevel(R_ExternalPtrAddr(sbmldoc));
-
- out = Rf_ScalarInteger(level);
-
- return out;
+
+ SEXP out = R_NilValue;
+ unsigned int level;
+
+ checkDocument(sbmldoc);
+
+ level = SBMLDocument_getLevel(R_ExternalPtrAddr(sbmldoc));
+
+ out = Rf_ScalarInteger(level);
+
+ return out;
}
/* -------------------------------------------------------------------------- */
/* get sbml document version */
SEXP getSBMLversion(SEXP sbmldoc) {
-
- SEXP out = R_NilValue;
- unsigned int version;
-
- checkDocument(sbmldoc);
-
- version = SBMLDocument_getVersion(R_ExternalPtrAddr(sbmldoc));
-
- out = Rf_ScalarInteger(version);
-
- return out;
+
+ SEXP out = R_NilValue;
+ unsigned int version;
+
+ checkDocument(sbmldoc);
+
+ version = SBMLDocument_getVersion(R_ExternalPtrAddr(sbmldoc));
+
+ out = Rf_ScalarInteger(version);
+
+ return out;
}
/* -------------------------------------------------------------------------- */
-/* validate SBML document */
-SEXP validateDocument(SEXP sbmldoc) {
- /*
- this is adopted from Michael Lawrence: rsbml
- Michael Lawrence (). rsbml: R support for SBML, using libsbml.
- R package version 2.18.0. http://www.sbml.org
- http://www.bioconductor.org/packages/release/bioc/html/rsbml.html
- */
-
- SEXP out = R_NilValue;
+/* get sbml document FBC version */
+SEXP getSBMLFbcversion(SEXP sbmldoc) {
+
+ SEXP out = R_NilValue;
+ unsigned int version;
+
+ checkDocument(sbmldoc);
+ //hierher
+ SBasePlugin_t * modelPlug= NULL;
+ modelPlug = SBase_getPlugin((SBase_t *)(R_ExternalPtrAddr(sbmldoc)), "fbc");
+ if( modelPlug != NULL)
+ {
+ if(strcmp("fbc",SBasePlugin_getPackageName(modelPlug) ) ==0)
+ version = SBasePlugin_getPackageVersion(modelPlug);
+ else version=0;
+ } else version=0;
+
+ out = Rf_ScalarInteger(version);
+
+ return out;
+}
- unsigned int validation;
-
- checkDocument(sbmldoc);
- /* number or errors logged when reading SBML file */
- validation = SBMLDocument_getNumErrors(R_ExternalPtrAddr(sbmldoc));
- /* number or errors from structural and mathematical tests */
- validation += SBMLDocument_checkConsistency(R_ExternalPtrAddr(sbmldoc));
+/* -------------------------------------------------------------------------- */
- if (validation > 0) {
- out = Rf_ScalarLogical(0);
- }
- else {
- out = Rf_ScalarLogical(1);
- }
- return out;
+/* validate SBML document */
+SEXP validateDocument(SEXP sbmldoc) {
+
+ /*
+ this is adopted from Michael Lawrence: rsbml
+ Michael Lawrence (). rsbml: R support for SBML, using libsbml.
+ R package version 2.18.0. http://www.sbml.org
+ http://www.bioconductor.org/packages/release/bioc/html/rsbml.html
+ */
+
+ SEXP out = R_NilValue;
+
+ unsigned int validation;
+
+ checkDocument(sbmldoc);
+
+ /* number or errors logged when reading SBML file */
+ validation = SBMLDocument_getNumErrors(R_ExternalPtrAddr(sbmldoc));
+ /* number or errors from structural and mathematical tests */
+ validation += SBMLDocument_checkConsistency(R_ExternalPtrAddr(sbmldoc));
+
+ if (validation > 0) {
+ out = Rf_ScalarLogical(0);
+ }
+ else {
+ out = Rf_ScalarLogical(1);
+ }
+
+ return out;
}
/* -------------------------------------------------------------------------- */
/* get SBML errors */
SEXP getSBMLerrors(SEXP sbmldoc) {
-
+
+ /*
+ this is adopted from Michael Lawrence: rsbml
+ Michael Lawrence (). rsbml: R support for SBML, using libsbml.
+ R package version 2.18.0. http://www.sbml.org
+ http://www.bioconductor.org/packages/release/bioc/html/rsbml.html
+ */
+
+ SEXP out = R_NilValue;
+ SEXP listv = R_NilValue;
+ SEXP info = R_NilValue;
+ SEXP warn = R_NilValue;
+ SEXP error = R_NilValue;
+ SEXP fatal = R_NilValue;
+ SEXP class = R_NilValue;
+ SEXP el = R_NilValue;
+
+ XMLError_t *sbml_err;
+
+ unsigned int nprob, i, ind;
+ int ninfo = 0, nwarn = 0, nerror = 0, nfatal = 0, nunknown = 0;
+
+ checkDocument(sbmldoc);
+
+ nprob = SBMLDocument_getNumErrors(R_ExternalPtrAddr(sbmldoc));
+
+ /*
+ Rprintf("Model Errors: %i\n", nprob);
+ */
+
+ if (nprob > 0) {
+
+ /* check how many infos, warnings, errors and fatals we have */
+ for (i = 0; i < nprob; i++) {
+ sbml_err = (XMLError_t *) SBMLDocument_getError(R_ExternalPtrAddr(sbmldoc), i);
+ if (XMLError_isInfo(sbml_err)) {
+ ninfo++;
+ }
+ else if (XMLError_isWarning(sbml_err)) {
+ nwarn++;
+ }
+ else if (XMLError_isError(sbml_err)) {
+ nerror++;
+ }
+ else if (XMLError_isFatal(sbml_err)) {
+ nfatal++;
+ }
+ else {
+ nunknown++;
+ }
+ }
+
/*
- this is adopted from Michael Lawrence: rsbml
- Michael Lawrence (). rsbml: R support for SBML, using libsbml.
- R package version 2.18.0. http://www.sbml.org
- http://www.bioconductor.org/packages/release/bioc/html/rsbml.html
+ Rprintf("number of infos: %i, warnings: %i, errors: %i, falals: %i, unknowns: %i\n",
+ ninfo, nwarn, nerror, nfatal, nunknown);
*/
- SEXP out = R_NilValue;
- SEXP listv = R_NilValue;
- SEXP info = R_NilValue;
- SEXP warn = R_NilValue;
- SEXP error = R_NilValue;
- SEXP fatal = R_NilValue;
- SEXP class = R_NilValue;
- SEXP el = R_NilValue;
-
- XMLError_t *sbml_err;
-
- unsigned int nprob, i, ind;
- int ninfo = 0, nwarn = 0, nerror = 0, nfatal = 0, nunknown = 0;
-
- checkDocument(sbmldoc);
-
- nprob = SBMLDocument_getNumErrors(R_ExternalPtrAddr(sbmldoc));
-
/*
- Rprintf("Model Errors: %i\n", nprob);
+ out will be a list of four elements:
+ infos
+ warnings
+ errors
+ fatals
+ each of them is a list of three elements:
+ id
+ line
+ column
+ msg
*/
-
- if (nprob > 0) {
-
- /* check how many infos, warnings, errors and fatals we have */
- for (i = 0; i < nprob; i++) {
- sbml_err = (XMLError_t *) SBMLDocument_getError(R_ExternalPtrAddr(sbmldoc), i);
- if (XMLError_isInfo(sbml_err)) {
- ninfo++;
- }
- else if (XMLError_isWarning(sbml_err)) {
- nwarn++;
- }
- else if (XMLError_isError(sbml_err)) {
- nerror++;
- }
- else if (XMLError_isFatal(sbml_err)) {
- nfatal++;
- }
- else {
- nunknown++;
- }
- }
-
- /*
- Rprintf("number of infos: %i, warnings: %i, errors: %i, falals: %i, unknowns: %i\n",
- ninfo, nwarn, nerror, nfatal, nunknown);
- */
-
- /*
- out will be a list of four elements:
- infos
- warnings
- errors
- fatals
- each of them is a list of three elements:
- id
- line
- column
- msg
- */
-
- PROTECT(out = Rf_allocVector(VECSXP, 4));
-
- /* allocate space for each error list */
- PROTECT(info = Rf_allocVector(VECSXP, ninfo));
- PROTECT(warn = Rf_allocVector(VECSXP, nwarn));
- PROTECT(error = Rf_allocVector(VECSXP, nerror));
- PROTECT(fatal = Rf_allocVector(VECSXP, nfatal));
-
- SET_VECTOR_ELT(out, 0, info);
- SET_VECTOR_ELT(out, 1, warn);
- SET_VECTOR_ELT(out, 2, error);
- SET_VECTOR_ELT(out, 3, fatal);
-
- PROTECT(listv = Rf_allocVector(STRSXP, 4));
- SET_STRING_ELT(listv, 0, Rf_mkChar("infos"));
- SET_STRING_ELT(listv, 1, Rf_mkChar("warnings"));
- SET_STRING_ELT(listv, 2, Rf_mkChar("errors"));
- SET_STRING_ELT(listv, 3, Rf_mkChar("fatals"));
- Rf_setAttrib(out, R_NamesSymbol, listv);
-
- /* get the error messages */
- ninfo = 0, nwarn = 0, nerror = 0, nfatal = 0, nunknown = 0;
- for (i = 0; i < nprob; i++) {
- sbml_err = (XMLError_t *) SBMLDocument_getError(R_ExternalPtrAddr(sbmldoc), i);
- el = R_NilValue;
- ind = 0;
- if (XMLError_isInfo(sbml_err)) {
- ind = ninfo++;
- el = info;
- }
- else if (XMLError_isWarning(sbml_err)) {
- ind = nwarn++;
- el = warn;
- }
- else if (XMLError_isError(sbml_err)) {
- ind = nerror++;
- el = error;
- }
- else if (XMLError_isFatal(sbml_err)) {
- ind = nfatal++;
- el = fatal;
- }
- else {
- nunknown++;
- }
- SET_VECTOR_ELT(el, ind, generateProblemMsg(sbml_err));
- }
-
- /* make the list to be an instance of 'sbml_error' */
- PROTECT(class = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(class, 0, Rf_mkChar("sbml_error"));
- Rf_classgets(out, class);
-
- UNPROTECT(7);
-
- } /* end if nprob > 0 */
+
+ PROTECT(out = Rf_allocVector(VECSXP, 4));
+
+ /* allocate space for each error list */
+ PROTECT(info = Rf_allocVector(VECSXP, ninfo));
+ PROTECT(warn = Rf_allocVector(VECSXP, nwarn));
+ PROTECT(error = Rf_allocVector(VECSXP, nerror));
+ PROTECT(fatal = Rf_allocVector(VECSXP, nfatal));
+
+ SET_VECTOR_ELT(out, 0, info);
+ SET_VECTOR_ELT(out, 1, warn);
+ SET_VECTOR_ELT(out, 2, error);
+ SET_VECTOR_ELT(out, 3, fatal);
+
+ PROTECT(listv = Rf_allocVector(STRSXP, 4));
+ SET_STRING_ELT(listv, 0, Rf_mkChar("infos"));
+ SET_STRING_ELT(listv, 1, Rf_mkChar("warnings"));
+ SET_STRING_ELT(listv, 2, Rf_mkChar("errors"));
+ SET_STRING_ELT(listv, 3, Rf_mkChar("fatals"));
+ Rf_setAttrib(out, R_NamesSymbol, listv);
+
+ /* get the error messages */
+ ninfo = 0, nwarn = 0, nerror = 0, nfatal = 0, nunknown = 0;
+ for (i = 0; i < nprob; i++) {
+ sbml_err = (XMLError_t *) SBMLDocument_getError(R_ExternalPtrAddr(sbmldoc), i);
+ el = R_NilValue;
+ ind = 0;
+ if (XMLError_isInfo(sbml_err)) {
+ ind = ninfo++;
+ el = info;
+ }
+ else if (XMLError_isWarning(sbml_err)) {
+ ind = nwarn++;
+ el = warn;
+ }
+ else if (XMLError_isError(sbml_err)) {
+ ind = nerror++;
+ el = error;
+ }
+ else if (XMLError_isFatal(sbml_err)) {
+ ind = nfatal++;
+ el = fatal;
+ }
+ else {
+ nunknown++;
+ }
+ SET_VECTOR_ELT(el, ind, generateProblemMsg(sbml_err));
+ }
+
+ /* make the list to be an instance of 'sbml_error' */
+ PROTECT(class = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(class, 0, Rf_mkChar("sbml_error"));
+ Rf_classgets(out, class);
+
+ UNPROTECT(7);
+
+ } /* end if nprob > 0 */
else {
- out = Rf_ScalarLogical(1);
+ out = Rf_ScalarLogical(1);
}
-
+
return out;
}
@@ -420,628 +572,1679 @@ SEXP getSBMLerrors(SEXP sbmldoc) {
/* -------------------------------------------------------------------------- */
/* get sbml model from sbml document */
SEXP getSBMLmodel(SEXP sbmldoc, SEXP ptrtype) {
-
- SEXP smext = R_NilValue;
- SEXP ptr, class;
-
- Model_t *sbmlmodel;
-
- checkDocument(sbmldoc);
-
- /* create model pointer */
- PROTECT(ptr = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(ptr, 0, STRING_ELT(ptrtype, 0));
-
- PROTECT(class = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(class, 0, Rf_mkChar("sbml_model_ptr"));
-
- /* get sbml model */
- sbmlmodel = SBMLDocument_getModel(R_ExternalPtrAddr(sbmldoc));
-
- smext = R_MakeExternalPtr(sbmlmodel, tagSBMLmodel, R_NilValue);
- PROTECT(smext);
- /* R_RegisterCFinalizerEx(smext, sbmlModelFinalizer, TRUE); */
- Rf_setAttrib(ptr, class, smext);
- Rf_classgets(ptr, class);
-
- UNPROTECT(3);
-
- return ptr;
+
+ SEXP smext = R_NilValue;
+ SEXP ptr, class;
+
+ Model_t *sbmlmodel;
+
+ checkDocument(sbmldoc);
+
+ /* create model pointer */
+ PROTECT(ptr = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(ptr, 0, STRING_ELT(ptrtype, 0));
+
+ PROTECT(class = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(class, 0, Rf_mkChar("sbml_model_ptr"));
+
+ /* get sbml model */
+ sbmlmodel = SBMLDocument_getModel(R_ExternalPtrAddr(sbmldoc));
+
+ smext = R_MakeExternalPtr(sbmlmodel, tagSBMLmodel, R_NilValue);
+ PROTECT(smext);
+ /* R_RegisterCFinalizerEx(smext, sbmlModelFinalizer, TRUE); */
+ Rf_setAttrib(ptr, class, smext);
+ Rf_classgets(ptr, class);
+
+ UNPROTECT(3);
+
+ return ptr;
}
/* -------------------------------------------------------------------------- */
/* get model id */
SEXP getSBMLmodId(SEXP sbmlmod) {
-
- SEXP out = R_NilValue;
- const char *mid;
-
- checkModel(sbmlmod);
-
- if (Model_isSetId(R_ExternalPtrAddr(sbmlmod))) {
- mid = Model_getId(R_ExternalPtrAddr(sbmlmod));
- }
- else {
- mid = "no_id";
- }
-
- out = Rf_mkString(mid);
-
- return out;
+
+ SEXP out = R_NilValue;
+ const char *mid;
+
+ checkModel(sbmlmod);
+
+ if (Model_isSetId(R_ExternalPtrAddr(sbmlmod))) {
+ mid = Model_getId(R_ExternalPtrAddr(sbmlmod));
+ }
+ else {
+ mid = "no_id";
+ }
+
+ out = Rf_mkString(mid);
+
+ return out;
}
/* -------------------------------------------------------------------------- */
/* get model name */
SEXP getSBMLmodName(SEXP sbmlmod) {
+
+ SEXP out = R_NilValue;
+ const char *mnm;
+
+ checkModel(sbmlmod);
+
+ if (Model_isSetName(R_ExternalPtrAddr(sbmlmod))) {
+ mnm = Model_getName(R_ExternalPtrAddr(sbmlmod));
+ }
+ else {
+ mnm = "";
+ }
+
+ out = Rf_mkString(mnm);
+
+ return out;
+}
- SEXP out = R_NilValue;
- const char *mnm;
-
- checkModel(sbmlmod);
-
- if (Model_isSetName(R_ExternalPtrAddr(sbmlmod))) {
- mnm = Model_getName(R_ExternalPtrAddr(sbmlmod));
- }
- else {
- mnm = "";
- }
- out = Rf_mkString(mnm);
+/* -------------------------------------------------------------------------- */
+/* get model notes */
+SEXP getSBMLmodNotes(SEXP sbmlmod) {
+
+ SEXP out = R_NilValue;
+ const char *mnotes;
+
+ checkModel(sbmlmod);
+
+ if (SBase_isSetNotes((SBase_t *) R_ExternalPtrAddr(sbmlmod))) {
+ mnotes = SBase_getNotesString((SBase_t *) R_ExternalPtrAddr(sbmlmod));
+ }
+ else {
+ mnotes = "";
+ }
+
+ out = Rf_mkString(mnotes);
+
+ return out;
+}
- return out;
+/* -------------------------------------------------------------------------- */
+/* get model name */
+SEXP getSBMLmodAnnotation(SEXP sbmlmod) {
+
+ SEXP out = R_NilValue;
+ const char *manno;
+
+ checkModel(sbmlmod);
+
+ if (SBase_isSetAnnotation((SBase_t *) R_ExternalPtrAddr(sbmlmod))) {
+ XMLNode_t* xml = RDFAnnotationParser_parseCVTerms((SBase_t *) R_ExternalPtrAddr(sbmlmod));
+ manno = parseAnnotationTomorg(xml);
+ }
+ else {
+ manno = "";
+ }
+
+ out = Rf_mkString(manno);
+
+ return out;
}
+
/* -------------------------------------------------------------------------- */
/* get number of compartments */
SEXP getSBMLnumCompart(SEXP sbmlmod) {
-
- SEXP out = R_NilValue;
- unsigned int nc;
-
- checkModel(sbmlmod);
-
- nc = Model_getNumCompartments(R_ExternalPtrAddr(sbmlmod));
-
- out = Rf_ScalarInteger(nc);
-
- return out;
+
+ SEXP out = R_NilValue;
+ unsigned int nc;
+
+ checkModel(sbmlmod);
+
+ nc = Model_getNumCompartments(R_ExternalPtrAddr(sbmlmod));
+
+ out = Rf_ScalarInteger(nc);
+
+ return out;
}
/* -------------------------------------------------------------------------- */
/* get number of species (metabolites) */
SEXP getSBMLnumSpecies(SEXP sbmlmod) {
-
- SEXP out = R_NilValue;
- unsigned int nsp;
-
- checkModel(sbmlmod);
-
- nsp = Model_getNumSpecies(R_ExternalPtrAddr(sbmlmod));
-
- out = Rf_ScalarInteger(nsp);
-
- return out;
+
+ SEXP out = R_NilValue;
+ unsigned int nsp;
+
+ checkModel(sbmlmod);
+
+ nsp = Model_getNumSpecies(R_ExternalPtrAddr(sbmlmod));
+
+ out = Rf_ScalarInteger(nsp);
+
+ return out;
}
/* -------------------------------------------------------------------------- */
/* get number of reactions */
SEXP getSBMLnumReactions(SEXP sbmlmod) {
-
- SEXP out = R_NilValue;
- unsigned int nr;
-
- checkModel(sbmlmod);
-
- nr = Model_getNumReactions(R_ExternalPtrAddr(sbmlmod));
-
- out = Rf_ScalarInteger(nr);
-
- return out;
+
+ SEXP out = R_NilValue;
+ unsigned int nr;
+
+ checkModel(sbmlmod);
+
+ nr = Model_getNumReactions(R_ExternalPtrAddr(sbmlmod));
+
+ out = Rf_ScalarInteger(nr);
+
+ return out;
}
/* -------------------------------------------------------------------------- */
/* get list of unit definitions */
SEXP getSBMLunitDefinitionsList(SEXP sbmlmod) {
-
- SEXP out = R_NilValue;
- SEXP class = R_NilValue;
- SEXP unl = R_NilValue;
- SEXP listv = R_NilValue;
- SEXP listn = R_NilValue;
-
- SEXP unitdefid = R_NilValue;
- SEXP unitdef = R_NilValue;
-
- SEXP unitkind = R_NilValue;
- SEXP unitscale = R_NilValue;
- SEXP unitexp = R_NilValue;
- SEXP unitmult = R_NilValue;
-
- unsigned int nud, nu, i, j;
-
- /* ListOf_t *udl; */
- UnitDefinition_t *udlel;
- Unit_t *uel;
-
- checkModel(sbmlmod);
-
- /* udl = Model_getListOfUnitDefinitions(R_ExternalPtrAddr(sbmlmod)); */
- nud = Model_getNumUnitDefinitions(R_ExternalPtrAddr(sbmlmod));
-
- if (nud > 0) {
- PROTECT(unitdefid = Rf_allocVector(STRSXP, nud));
- PROTECT(unitdef = Rf_allocVector(VECSXP, nud));
- for (i = 0; i < nud; i++) {
- /* udlel = (UnitDefinition_t *) ListOf_get(udl, i); */
- udlel = Model_getUnitDefinition(R_ExternalPtrAddr(sbmlmod), i);
-
- /* id and unit */
- if (UnitDefinition_isSetId(udlel)) {
- SET_STRING_ELT(unitdefid, i, Rf_mkChar(UnitDefinition_getId(udlel)));
-
- nu = UnitDefinition_getNumUnits(udlel);
+
+ SEXP out = R_NilValue;
+ SEXP class = R_NilValue;
+ SEXP unl = R_NilValue;
+ SEXP listv = R_NilValue;
+ SEXP listn = R_NilValue;
+
+ SEXP unitdefid = R_NilValue;
+ SEXP unitdef = R_NilValue;
+
+ SEXP unitkind = R_NilValue;
+ SEXP unitscale = R_NilValue;
+ SEXP unitexp = R_NilValue;
+ SEXP unitmult = R_NilValue;
+
+ unsigned int nud, nu, i, j;
+
+ /* ListOf_t *udl; */
+ UnitDefinition_t *udlel;
+ Unit_t *uel;
+
+ checkModel(sbmlmod);
+
+ /* udl = Model_getListOfUnitDefinitions(R_ExternalPtrAddr(sbmlmod)); */
+ nud = Model_getNumUnitDefinitions(R_ExternalPtrAddr(sbmlmod));
+
+ if (nud > 0) {
+ PROTECT(unitdefid = Rf_allocVector(STRSXP, nud));
+ PROTECT(unitdef = Rf_allocVector(VECSXP, nud));
+ for (i = 0; i < nud; i++) {
+ /* udlel = (UnitDefinition_t *) ListOf_get(udl, i); */
+ udlel = Model_getUnitDefinition(R_ExternalPtrAddr(sbmlmod), i);
+
+ /* id and unit */
+ if (UnitDefinition_isSetId(udlel)) {
+ SET_STRING_ELT(unitdefid, i, Rf_mkChar(UnitDefinition_getId(udlel)));
- PROTECT(unitkind = Rf_allocVector(STRSXP, nu));
- PROTECT(unitscale = Rf_allocVector(INTSXP, nu));
- PROTECT(unitexp = Rf_allocVector(INTSXP, nu));
- PROTECT(unitmult = Rf_allocVector(REALSXP, nu));
-
- for (j = 0; j < nu; j++) {
- uel = UnitDefinition_getUnit(udlel, j);
-
- /* kind */
- if (Unit_isSetKind(uel)) {
- SET_STRING_ELT(unitkind, j, Rf_mkChar(UnitKind_toString(Unit_getKind(uel))));
- }
- else {
- SET_STRING_ELT(unitkind, j, Rf_mkChar("no_kind"));
- }
-
- /* scale */
- if (Unit_isSetScale(uel)) {
- INTEGER(unitscale)[j] = Unit_getScale(uel);
- }
- else {
- INTEGER(unitscale)[j] = 0;
- }
-
- /* exponent */
- if (Unit_isSetExponent(uel)) {
- INTEGER(unitexp)[j] = Unit_getExponent(uel);
- }
- else {
- INTEGER(unitexp)[j] = 1;
- }
-
- /* multiplier */
- if (Unit_isSetMultiplier(uel)) {
- REAL(unitmult)[j] = Unit_getMultiplier(uel);
- }
- else {
- REAL(unitmult)[j] = 1;
- }
-
- }
-
- PROTECT(unl = Rf_allocVector(VECSXP, 4));
- SET_VECTOR_ELT(unl, 0, unitkind);
- SET_VECTOR_ELT(unl, 1, unitscale);
- SET_VECTOR_ELT(unl, 2, unitexp);
- SET_VECTOR_ELT(unl, 3, unitmult);
-
- PROTECT(listn = Rf_allocVector(STRSXP, 4));
- SET_STRING_ELT(listn, 0, Rf_mkChar("kind"));
- SET_STRING_ELT(listn, 1, Rf_mkChar("scale"));
- SET_STRING_ELT(listn, 2, Rf_mkChar("exponent"));
- SET_STRING_ELT(listn, 3, Rf_mkChar("multiplier"));
- Rf_setAttrib(unl, R_NamesSymbol, listn);
-
- SET_VECTOR_ELT(unitdef, i, unl);
-
- UNPROTECT(6);
-
- }
- else {
- SET_STRING_ELT(unitdefid, i, Rf_mkChar("no_id"));
- }
+ nu = UnitDefinition_getNumUnits(udlel);
+
+ PROTECT(unitkind = Rf_allocVector(STRSXP, nu));
+ PROTECT(unitscale = Rf_allocVector(INTSXP, nu));
+ PROTECT(unitexp = Rf_allocVector(INTSXP, nu));
+ PROTECT(unitmult = Rf_allocVector(REALSXP, nu));
+
+ for (j = 0; j < nu; j++) {
+ uel = UnitDefinition_getUnit(udlel, j);
+
+ /* kind */
+ if (Unit_isSetKind(uel)) {
+ SET_STRING_ELT(unitkind, j, Rf_mkChar(UnitKind_toString(Unit_getKind(uel))));
+ }
+ else {
+ SET_STRING_ELT(unitkind, j, Rf_mkChar("no_kind"));
+ }
+
+ /* scale */
+ if (Unit_isSetScale(uel)) {
+ INTEGER(unitscale)[j] = Unit_getScale(uel);
+ }
+ else {
+ INTEGER(unitscale)[j] = 0;
+ }
+
+ /* exponent */
+ if (Unit_isSetExponent(uel)) {
+ INTEGER(unitexp)[j] = Unit_getExponent(uel);
+ }
+ else {
+ INTEGER(unitexp)[j] = 1;
+ }
+
+ /* multiplier */
+ if (Unit_isSetMultiplier(uel)) {
+ REAL(unitmult)[j] = Unit_getMultiplier(uel);
+ }
+ else {
+ REAL(unitmult)[j] = 1;
+ }
+
}
-
- PROTECT(out = Rf_allocVector(VECSXP, 2));
- SET_VECTOR_ELT(out, 0, unitdefid);
- SET_VECTOR_ELT(out, 1, unitdef);
-
- PROTECT(listv = Rf_allocVector(STRSXP, 2));
- SET_STRING_ELT(listv, 0, Rf_mkChar("definition_id"));
- SET_STRING_ELT(listv, 1, Rf_mkChar("definition"));
-
- Rf_setAttrib(out, R_NamesSymbol, listv);
-
- /* make the list to be an instance of 'unit_definition' */
- PROTECT(class = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(class, 0, Rf_mkChar("unit_definition"));
- Rf_classgets(out, class);
-
- UNPROTECT(5);
- }
- else {
- out = R_NilValue;
+
+ PROTECT(unl = Rf_allocVector(VECSXP, 4));
+ SET_VECTOR_ELT(unl, 0, unitkind);
+ SET_VECTOR_ELT(unl, 1, unitscale);
+ SET_VECTOR_ELT(unl, 2, unitexp);
+ SET_VECTOR_ELT(unl, 3, unitmult);
+
+ PROTECT(listn = Rf_allocVector(STRSXP, 4));
+ SET_STRING_ELT(listn, 0, Rf_mkChar("kind"));
+ SET_STRING_ELT(listn, 1, Rf_mkChar("scale"));
+ SET_STRING_ELT(listn, 2, Rf_mkChar("exponent"));
+ SET_STRING_ELT(listn, 3, Rf_mkChar("multiplier"));
+ Rf_setAttrib(unl, R_NamesSymbol, listn);
+
+ SET_VECTOR_ELT(unitdef, i, unl);
+
+ UNPROTECT(6);
+
+ }
+ else {
+ SET_STRING_ELT(unitdefid, i, Rf_mkChar("no_id"));
+ }
}
-
- return out;
+
+ PROTECT(out = Rf_allocVector(VECSXP, 2));
+ SET_VECTOR_ELT(out, 0, unitdefid);
+ SET_VECTOR_ELT(out, 1, unitdef);
+
+ PROTECT(listv = Rf_allocVector(STRSXP, 2));
+ SET_STRING_ELT(listv, 0, Rf_mkChar("definition_id"));
+ SET_STRING_ELT(listv, 1, Rf_mkChar("definition"));
+
+ Rf_setAttrib(out, R_NamesSymbol, listv);
+
+ /* make the list to be an instance of 'unit_definition' */
+ PROTECT(class = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(class, 0, Rf_mkChar("unit_definition"));
+ Rf_classgets(out, class);
+
+ UNPROTECT(5);
+ }
+ else {
+ out = R_NilValue;
+ }
+
+ return out;
}
/* -------------------------------------------------------------------------- */
/* get list of compartments */
SEXP getSBMLCompartList(SEXP sbmlmod) {
-
- SEXP out = R_NilValue;
- SEXP class = R_NilValue;
- SEXP listv = R_NilValue;
- SEXP compid = R_NilValue;
- SEXP compname = R_NilValue;
- SEXP compout = R_NilValue;
-
- unsigned int nc, i;
-
- /* ListOf_t *cl; */
- Compartment_t *clel;
-
- checkModel(sbmlmod);
-
- /* cl = Model_getListOfCompartments(R_ExternalPtrAddr(sbmlmod)); */
- nc = Model_getNumCompartments(R_ExternalPtrAddr(sbmlmod));
+
+ SEXP out = R_NilValue;
+ SEXP class = R_NilValue;
+ SEXP listv = R_NilValue;
+ SEXP compid = R_NilValue;
+ SEXP compname = R_NilValue;
+ SEXP compannot = R_NilValue;
+ SEXP compnotes = R_NilValue;
+ SEXP compout = R_NilValue;
+
+ unsigned int nc, i;
+
+ /* ListOf_t *cl; */
+ Compartment_t *clel;
+
+ checkModel(sbmlmod);
+
+ /* cl = Model_getListOfCompartments(R_ExternalPtrAddr(sbmlmod)); */
+ nc = Model_getNumCompartments(R_ExternalPtrAddr(sbmlmod));
+
+ if (nc > 0) {
+ PROTECT(compid = Rf_allocVector(STRSXP, nc));
+ PROTECT(compname = Rf_allocVector(STRSXP, nc));
+ PROTECT(compannot = Rf_allocVector(STRSXP, nc));
+ PROTECT(compnotes = Rf_allocVector(STRSXP, nc));
- if (nc > 0) {
- PROTECT(compid = Rf_allocVector(STRSXP, nc));
- PROTECT(compname = Rf_allocVector(STRSXP, nc));
- PROTECT(compout = Rf_allocVector(STRSXP, nc));
-
- for (i = 0; i < nc; i++) {
- /* clel = (Compartment_t *) ListOf_get(cl, i); */
- clel = Model_getCompartment(R_ExternalPtrAddr(sbmlmod), i);
- /* id */
- if (Compartment_isSetId(clel)) {
- SET_STRING_ELT(compid, i, Rf_mkChar(Compartment_getId(clel)));
- }
- else {
- SET_STRING_ELT(compid, i, Rf_mkChar("no_id"));
- }
- /* name */
- if (Compartment_isSetName(clel)) {
- SET_STRING_ELT(compname, i, Rf_mkChar(Compartment_getName(clel)));
- }
- else {
- SET_STRING_ELT(compname, i, Rf_mkChar(""));
- }
- /* outside */
- if (Compartment_isSetOutside(clel)) {
- SET_STRING_ELT(compout, i, Rf_mkChar(Compartment_getOutside(clel)));
- }
- else {
- SET_STRING_ELT(compout, i, Rf_mkChar(""));
- }
- }
+ // Counter Variables
+ int annocount=0;
+ int notescount=0;
- PROTECT(out = Rf_allocVector(VECSXP, 3));
- SET_VECTOR_ELT(out, 0, compid);
- SET_VECTOR_ELT(out, 1, compname);
- SET_VECTOR_ELT(out, 2, compout);
-
- PROTECT(listv = Rf_allocVector(STRSXP, 3));
- SET_STRING_ELT(listv, 0, Rf_mkChar("id"));
- SET_STRING_ELT(listv, 1, Rf_mkChar("name"));
- SET_STRING_ELT(listv, 2, Rf_mkChar("outside"));
-
- Rf_setAttrib(out, R_NamesSymbol, listv);
-
- /* make the list to be an instance of 'compartments_list' */
- PROTECT(class = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(class, 0, Rf_mkChar("compartments_list"));
- Rf_classgets(out, class);
-
- UNPROTECT(6);
- }
- else {
- out = R_NilValue;
+ PROTECT(compout = Rf_allocVector(STRSXP, nc));
+
+ for (i = 0; i < nc; i++) {
+ clel = Model_getCompartment(R_ExternalPtrAddr(sbmlmod), i);
+ /* id */
+ if (Compartment_isSetId(clel)) {
+ SET_STRING_ELT(compid, i, Rf_mkChar(Compartment_getId(clel)));
+ }
+ else {
+ SET_STRING_ELT(compid, i, Rf_mkChar("no_id"));
+ }
+ /* name */
+ if (Compartment_isSetName(clel)) {
+ SET_STRING_ELT(compname, i, Rf_mkChar(Compartment_getName(clel)));
+ }
+ else {
+ SET_STRING_ELT(compname, i, Rf_mkChar(""));
+ }
+ /* outside */
+ if (Compartment_isSetOutside(clel)) {
+ SET_STRING_ELT(compout, i, Rf_mkChar(Compartment_getOutside(clel)));
+ }
+ else {
+ SET_STRING_ELT(compout, i, Rf_mkChar(""));
+ }
+
+ /* NEW INFORMATIONS*/
+ /* notes */
+ if (SBase_isSetNotes((SBase_t *) clel)) {
+ SET_STRING_ELT(compnotes, i, Rf_mkChar(SBase_getNotesString((SBase_t *) clel)));
+ notescount=notescount+1;
+ }
+ else {
+ SET_STRING_ELT(compnotes, i, Rf_mkChar(""));
+ }
+
+ /* annotation */
+ if (SBase_isSetAnnotation((SBase_t *) clel)) {
+ XMLNode_t* xml = RDFAnnotationParser_parseCVTerms((SBase_t *) clel);
+ SET_STRING_ELT(compannot, i, Rf_mkChar(parseAnnotationTomorg(xml)));
+ annocount=annocount+1;
+ }
+ else {
+ SET_STRING_ELT(compannot, i, Rf_mkChar(""));
+ }
+
+
}
-
- return out;
+
+ // NULL if empty
+ if (annocount==0) compannot = R_NilValue;
+ if (notescount==0) compnotes = R_NilValue;
+
+ PROTECT(out = Rf_allocVector(VECSXP, 5));
+ SET_VECTOR_ELT(out, 0, compid);
+ SET_VECTOR_ELT(out, 1, compname);
+ SET_VECTOR_ELT(out, 2, compout);
+ SET_VECTOR_ELT(out, 3, compannot);
+ SET_VECTOR_ELT(out, 4, compnotes);
+
+
+ PROTECT(listv = Rf_allocVector(STRSXP, 5));
+ SET_STRING_ELT(listv, 0, Rf_mkChar("id"));
+ SET_STRING_ELT(listv, 1, Rf_mkChar("name"));
+ SET_STRING_ELT(listv, 2, Rf_mkChar("outside"));
+ SET_STRING_ELT(listv, 3, Rf_mkChar("annotation"));
+ SET_STRING_ELT(listv, 4, Rf_mkChar("notes"));
+
+
+
+ Rf_setAttrib(out, R_NamesSymbol, listv);
+
+ /* make the list to be an instance of 'compartments_list' */
+ PROTECT(class = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(class, 0, Rf_mkChar("compartments_list"));
+ Rf_classgets(out, class);
+
+ UNPROTECT(8);
+ }
+ else {
+ out = R_NilValue;
+ }
+
+ return out;
}
-
/* -------------------------------------------------------------------------- */
/* get list of species (metabolites) */
SEXP getSBMLSpeciesList(SEXP sbmlmod) {
+
+ SEXP out = R_NilValue;
+ SEXP class = R_NilValue;
+ SEXP listv = R_NilValue;
+ SEXP metid = R_NilValue;
+ SEXP metname = R_NilValue;
+ SEXP metcomp = R_NilValue;
+ SEXP metcharge = R_NilValue;
+ SEXP metchemic = R_NilValue;
+ SEXP metbndcnd = R_NilValue;
+ SEXP metannot = R_NilValue;
+ SEXP metnotes = R_NilValue;
+
+ unsigned int nsp, i;
+
+ /* ListOf_t *spl; */
+ Species_t *splel;
+
+ checkModel(sbmlmod);
+
+ /* spl = Model_getListOfSpecies(R_ExternalPtrAddr(sbmlmod)); */
+ nsp = Model_getNumSpecies(R_ExternalPtrAddr(sbmlmod));
+
+
+ if (nsp > 0) {
+ PROTECT(metid = Rf_allocVector(STRSXP, nsp));
+ PROTECT(metname = Rf_allocVector(STRSXP, nsp));
+ PROTECT(metcomp = Rf_allocVector(STRSXP, nsp));
+ PROTECT(metcharge = Rf_allocVector(INTSXP, nsp));
+ PROTECT(metchemic = Rf_allocVector(STRSXP, nsp));
+ PROTECT(metbndcnd = Rf_allocVector(LGLSXP, nsp));
+ PROTECT(metannot = Rf_allocVector(STRSXP, nsp));
+ PROTECT(metnotes = Rf_allocVector(STRSXP, nsp));
+
+ int chcount=0;
+ int notescount=0;
+ int annotcount=0;
+
+ for (i = 0; i < nsp; i++) {
+ /* splel = (Species_t *) ListOf_get(spl, i); */
+ splel = Model_getSpecies(R_ExternalPtrAddr(sbmlmod), i);
+ /* id */
+ if (Species_isSetId(splel)) {
+ SET_STRING_ELT(metid, i, Rf_mkChar(Species_getId(splel)));
+ }
+ else {
+ SET_STRING_ELT(metid, i, Rf_mkChar("no_id"));
+ }
+ /* name */
+ if (Species_isSetName(splel)) {
+ SET_STRING_ELT(metname, i, Rf_mkChar(Species_getName(splel)));
+ }
+ else {
+ SET_STRING_ELT(metname, i, Rf_mkChar(""));
+ }
+ /* compartment */
+ if (Species_isSetCompartment(splel)) {
+ SET_STRING_ELT(metcomp, i, Rf_mkChar(Species_getCompartment(splel)));
+ }
+ else {
+ SET_STRING_ELT(metcomp, i, Rf_mkChar(""));
+ }
+ /* charge */
+ if (Species_isSetCharge(splel)) {
+ INTEGER(metcharge)[i] = Species_getCharge(splel);
+ }
+ else {
+ INTEGER(metcharge)[i] = 0;
+ }
+ /* boundary condition */
+ if (Species_isSetBoundaryCondition(splel)) {
+ LOGICAL(metbndcnd)[i] = Species_getBoundaryCondition(splel);
+ }
+ else {
+ LOGICAL(metbndcnd)[i] = 0;
+ }
+
+
+
+ /* notes */
+ if (SBase_isSetNotes((SBase_t *) splel)) {
+ SET_STRING_ELT(metnotes, i, Rf_mkChar(SBase_getNotesString((SBase_t *) splel)));
+ notescount=notescount+1;
+
+ }
+ else {
+ SET_STRING_ELT(metnotes, i, Rf_mkChar(""));
+ }
+
+ /* annotation */
+ if (SBase_isSetAnnotation((SBase_t *) splel)) {
+ //SET_STRING_ELT(metannot, i, Rf_mkChar(SBase_getAnnotationString((SBase_t *) splel)));
+ XMLNode_t* xml = RDFAnnotationParser_parseCVTerms((SBase_t *) splel);
+ annotcount=annotcount+1;
+ SET_STRING_ELT(metannot, i, Rf_mkChar(parseAnnotationTomorg(xml)));
+ }
+ else {
+ SET_STRING_ELT(metannot, i, Rf_mkChar(""));
+ }
+
+
+ /* FBC PLUGIN @ Ardalan */
+ SBasePlugin_t *SpeciesPlug = SBase_getPlugin((SBase_t *)(splel), "fbc");
+
+ /* FBCcharge */
+ if (FbcSpeciesPlugin_isSetCharge(SpeciesPlug)) {
+ INTEGER(metcharge)[i] = FbcSpeciesPlugin_getCharge(SpeciesPlug);
+ }
+
+ /* FBC chemicalFormula */
+ if (FbcSpeciesPlugin_isSetChemicalFormula(SpeciesPlug)) {
+ SET_STRING_ELT(metchemic, i, Rf_mkChar(FbcSpeciesPlugin_getChemicalFormula(SpeciesPlug)));
+ chcount=chcount+1;
+ }
+ else {
+ SET_STRING_ELT(metchemic, i, Rf_mkChar(""));
+ }
+
+
+ }
+
+ // NULL if empty
+ if (chcount==0) metchemic = R_NilValue;
+ if (notescount==0) metnotes = R_NilValue;
+ if (annotcount==0) metannot = R_NilValue;
+
+ PROTECT(out = Rf_allocVector(VECSXP, 8));
+ SET_VECTOR_ELT(out, 0, metid);
+ SET_VECTOR_ELT(out, 1, metname);
+ SET_VECTOR_ELT(out, 2, metcomp);
+ SET_VECTOR_ELT(out, 3, metcharge);
+ SET_VECTOR_ELT(out, 4, metchemic);
+ SET_VECTOR_ELT(out, 5, metbndcnd);
+ SET_VECTOR_ELT(out, 6, metannot);
+ SET_VECTOR_ELT(out, 7, metnotes);
+
+
+ PROTECT(listv = Rf_allocVector(STRSXP, 8));
+ SET_STRING_ELT(listv, 0, Rf_mkChar("id"));
+ SET_STRING_ELT(listv, 1, Rf_mkChar("name"));
+ SET_STRING_ELT(listv, 2, Rf_mkChar("compartment"));
+ SET_STRING_ELT(listv, 3, Rf_mkChar("charge"));
+ SET_STRING_ELT(listv, 4, Rf_mkChar("chemicalFormula"));
+ SET_STRING_ELT(listv, 5, Rf_mkChar("boundaryCondition"));
+ SET_STRING_ELT(listv, 6, Rf_mkChar("annotation"));
+ SET_STRING_ELT(listv, 7, Rf_mkChar("notes"));
+
+
+ Rf_setAttrib(out, R_NamesSymbol, listv);
+
+ /* make the list to be an instance of 'species_list' */
+ PROTECT(class = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(class, 0, Rf_mkChar("species_list"));
+ Rf_classgets(out, class);
+
+ UNPROTECT(11);
+ }
+ else {
+ out = R_NilValue;
+ }
+
+ return out;
+}
- SEXP out = R_NilValue;
- SEXP class = R_NilValue;
- SEXP listv = R_NilValue;
- SEXP metid = R_NilValue;
- SEXP metname = R_NilValue;
- SEXP metcomp = R_NilValue;
- SEXP metcharge = R_NilValue;
- SEXP metbndcnd = R_NilValue;
-
- unsigned int nsp, i;
-
- /* ListOf_t *spl; */
- Species_t *splel;
-
- checkModel(sbmlmod);
- /* spl = Model_getListOfSpecies(R_ExternalPtrAddr(sbmlmod)); */
- nsp = Model_getNumSpecies(R_ExternalPtrAddr(sbmlmod));
+/* -------------------------------------------------------------------------- */
+/* get list of reactions */
+SEXP getSBMLReactionsList(SEXP sbmlmod) {
+
+ SEXP out = R_NilValue;
+ SEXP class = R_NilValue;
+ SEXP listv = R_NilValue;
+ SEXP reactid = R_NilValue;
+ SEXP reactname = R_NilValue;
+ SEXP reactrev = R_NilValue;
+ SEXP reactnotes = R_NilValue;
+ SEXP reactannot = R_NilValue;
+ SEXP reactreact = R_NilValue;
+ SEXP reactprod = R_NilValue;
+ SEXP reactkl = R_NilValue;
+
+ SEXP parml = R_NilValue;
+ SEXP parmn = R_NilValue;
+ SEXP parmid = R_NilValue;
+ SEXP parmval = R_NilValue;
+ SEXP parmunit = R_NilValue;
+
+ SEXP fbclb = R_NilValue; //lowerbnd
+ SEXP fbcup = R_NilValue; //upperbnd
+ SEXP fbcgene = R_NilValue; //fbc gene Rules
+ SEXP fbcobj = R_NilValue; // fbc objective
+
+ unsigned int nre, i, j, nreactant, nproduct, nparm;
+
+ /* ListOf_t *rel; */
+ Reaction_t *relel;
+ KineticLaw_t *kl;
+ Parameter_t *parm;
+
+ checkModel(sbmlmod);
+
+ /* rel = Model_getListOfReactions(R_ExternalPtrAddr(sbmlmod)); */
+ nre = Model_getNumReactions(R_ExternalPtrAddr(sbmlmod));
+
+ if (nre > 0) {
+ PROTECT(reactid = Rf_allocVector(STRSXP, nre));
+ PROTECT(reactname = Rf_allocVector(STRSXP, nre));
+ PROTECT(reactrev = Rf_allocVector(LGLSXP, nre));
+ PROTECT(reactnotes = Rf_allocVector(STRSXP, nre));
+ PROTECT(reactannot = Rf_allocVector(STRSXP, nre));
+ PROTECT(reactreact = Rf_allocVector(VECSXP, nre));
+ PROTECT(reactprod = Rf_allocVector(VECSXP, nre));
+ PROTECT(reactkl = Rf_allocVector(VECSXP, nre));
- if (nsp > 0) {
- PROTECT(metid = Rf_allocVector(STRSXP, nsp));
- PROTECT(metname = Rf_allocVector(STRSXP, nsp));
- PROTECT(metcomp = Rf_allocVector(STRSXP, nsp));
- PROTECT(metcharge = Rf_allocVector(INTSXP, nsp));
- PROTECT(metbndcnd = Rf_allocVector(LGLSXP, nsp));
-
- for (i = 0; i < nsp; i++) {
- /* splel = (Species_t *) ListOf_get(spl, i); */
- splel = Model_getSpecies(R_ExternalPtrAddr(sbmlmod), i);
+ PROTECT(fbclb = Rf_allocVector(REALSXP, nre));
+ PROTECT(fbcup = Rf_allocVector(REALSXP, nre));
+ PROTECT(fbcgene = Rf_allocVector(STRSXP , nre));
+ PROTECT(fbcobj = Rf_allocVector(REALSXP, nre));
+
+
+ int lbcount=0;
+ int upcount=0;
+ int genecount=0;
+ int objcount=0;
+ int annocount=0;
+ int notescount=0;
+
+ /* Help Var for Fbc Objective*/
+ double Objcoeff =0;
+ const char* Objreaction = NULL;
+ char* objActiv = NULL;
+
+ /* FBC OBJECTIV @Ardalan*/
+ Objective_t * objective;
+ FluxObjective_t * fluxObjective;
+ SBasePlugin_t * modelPlug= NULL;
+
+ modelPlug = SBase_getPlugin((SBase_t *)(R_ExternalPtrAddr(sbmlmod)), "fbc");
+
+ // Read the Objectives when FBCPlugin for the model exists
+ if( modelPlug != NULL)
+ {
+
+ objActiv = FbcModelPlugin_getActiveObjectiveId(modelPlug);
+ int ob=0;
+ if(strcmp(objActiv,"") !=0)
+ {
+ for(ob; ob< FbcModelPlugin_getNumObjectives(modelPlug);ob++)
+ {
+ objective= FbcModelPlugin_getObjective(modelPlug,ob);
+ //printf("ObjectiveID: %s \n", Objective_getId(objective) );
+ if(strcmp(objActiv,Objective_getId(objective))==0)
+ { // TODO mehrer FLUXOBJECTIVE; MAXimierung Minimirung?
+
+ // int fob=0;
+ // for(fob; ob<FbcModelPlugin_getNumObjectives(modelPlug);fob++ )
+ // {
+ fluxObjective= Objective_getFluxObjective(objective,0);
+ Objreaction= FluxObjective_getReaction(fluxObjective) ;
+ Objcoeff = FluxObjective_getCoefficient(fluxObjective);
+
+ //printf("ReactionObjectiveID: %s \n", Objreaction);
+ //printf("Coefficient: %f \n", Objcoeff);
+ // }
+ }
+
+ }
+
+ }
+
+ }
+
+
+ for (i = 0; i < nre; i++) {
+ /* relel = (Reaction_t *) ListOf_get(rel, i); */
+ relel = Model_getReaction(R_ExternalPtrAddr(sbmlmod), i);
+
+ nreactant = Reaction_getNumReactants(relel);
+ nproduct = Reaction_getNumProducts(relel);
+
+ /* id */
+ if (Reaction_isSetId(relel)) {
+ SET_STRING_ELT(reactid, i, Rf_mkChar(Reaction_getId(relel)));
+ }
+ else {
+ SET_STRING_ELT(reactid, i, Rf_mkChar("no_id"));
+ }
+ /* name */
+ if (Reaction_isSetName(relel)) {
+ SET_STRING_ELT(reactname, i, Rf_mkChar(Reaction_getName(relel)));
+ }
+ else {
+ SET_STRING_ELT(reactname, i, Rf_mkChar(""));
+ }
+ /* reversible */
+ if (Reaction_isSetReversible(relel)) {
+ LOGICAL(reactrev)[i] = Reaction_getReversible(relel);
+ }
+ else {
+ LOGICAL(reactrev)[i] = 0;
+ }
+ /* notes */
+ if (SBase_isSetNotes((SBase_t *) relel)) {
+ SET_STRING_ELT(reactnotes, i, Rf_mkChar(SBase_getNotesString((SBase_t *) relel)));
+ notescount=notescount+1;
+ }
+ else {
+ SET_STRING_ELT(reactnotes, i, Rf_mkChar(""));
+ }
+ /* annotation */
+ if (SBase_isSetAnnotation((SBase_t *) relel)) {
+ //SET_STRING_ELT(reactannot, i, Rf_mkChar(SBase_getAnnotationString((SBase_t *) relel)));
+ XMLNode_t* xml = RDFAnnotationParser_parseCVTerms((SBase_t *) relel);
+ SET_STRING_ELT(reactannot, i, Rf_mkChar(parseAnnotationTomorg(xml)));
+ annocount=annocount+1;
+ }
+ else {
+ SET_STRING_ELT(reactannot, i, Rf_mkChar(""));
+ }
+
+ /* FBC LEVEL 2 @Ardalan Habil*/
+
+ /* ReactionPLugin for FBC 2 */
+ SBasePlugin_t *reactionPlug = SBase_getPlugin((SBase_t *)(relel), "fbc");
+
+
+ /* LOWERFLUXBOUND */
+ if (FbcReactionPlugin_isSetLowerFluxBound(reactionPlug))
+ {
+ parm = Model_getParameterById(R_ExternalPtrAddr (sbmlmod) ,FbcReactionPlugin_getLowerFluxBound(reactionPlug));
+ //printf("LowerFLUXBOUND: %f \n", Parameter_getValue(parm));
+ REAL(fbclb)[i] = Parameter_getValue(parm);
+ lbcount=lbcount+1;
+ }
+ else{
+ REAL(fbclb)[i] = 0;
+ }
+
+ /* UPPERFLUXBOUND*/
+ if (FbcReactionPlugin_isSetUpperFluxBound(reactionPlug))
+ {
+ parm = Model_getParameterById(R_ExternalPtrAddr (sbmlmod) ,FbcReactionPlugin_getUpperFluxBound(reactionPlug));
+ //printf("UPPERFLUXBOUND: %f \n", Parameter_getValue(parm));
+ REAL(fbcup)[i] = Parameter_getValue(parm);
+ upcount=upcount+1;
+ }
+ else{
+ REAL(fbcup)[i] = 0;
+ }
+
+
+
+ /* FBC GENE */
+ if( FbcReactionPlugin_isSetGeneProductAssociation(reactionPlug) ) {
+ GeneProductAssociation_t* gpa = FbcReactionPlugin_getGeneProductAssociation(reactionPlug);
+ FbcAssociation_t* asso= (FbcAssociation_t*) GeneProductAssociation_getAssociation(gpa);
+ SET_STRING_ELT(fbcgene, i, Rf_mkChar(FbcAssociation_toInfix(asso)));
+ //printf("Gene: %s \n", FbcAssociation_toInfix(asso));
+ genecount=genecount+1;
+ }
+ else {
+ SET_STRING_ELT(fbcgene, i, Rf_mkChar(""));
+ }
+
+ /* FBC OBJECTIVES*/
+ if (Objreaction != NULL && strcmp(Objreaction , Reaction_getId(relel) )==0)
+ {
+
+ REAL(fbcobj)[i] = Objcoeff;
+ objcount=objcount+1;
+ }
+ else{
+ REAL(fbcobj)[i] = 0;
+ }
+
+
+ /* reactants */
+ SET_VECTOR_ELT(reactreact, i, getSpeciesReference(relel, nreactant, 0));
+
+ /* products */
+ SET_VECTOR_ELT(reactprod, i, getSpeciesReference(relel, nproduct, 1));
+
+ /* kineticLaw */
+ if (Reaction_isSetKineticLaw(relel)) {
+ kl = Reaction_getKineticLaw(relel);
+ nparm = KineticLaw_getNumParameters(kl);
+
+ if (nparm > 0) {
+ PROTECT(parmid = Rf_allocVector(STRSXP, nparm));
+ PROTECT(parmval = Rf_allocVector(REALSXP, nparm));
+ PROTECT(parmunit = Rf_allocVector(STRSXP, nparm));
+
+ for (j = 0; j < nparm; j++) {
+ parm = KineticLaw_getParameter(kl, j);
+
/* id */
- if (Species_isSetId(splel)) {
- SET_STRING_ELT(metid, i, Rf_mkChar(Species_getId(splel)));
+ if (Parameter_isSetId(parm)) {
+ SET_STRING_ELT(parmid, j, Rf_mkChar(Parameter_getId(parm)));
}
else {
- SET_STRING_ELT(metid, i, Rf_mkChar("no_id"));
+ SET_STRING_ELT(parmid, j, Rf_mkChar("no_id"));
}
- /* name */
- if (Species_isSetName(splel)) {
- SET_STRING_ELT(metname, i, Rf_mkChar(Species_getName(splel)));
+ /* value */
+ if (Parameter_isSetValue(parm)) {
+ REAL(parmval)[j] = Parameter_getValue(parm);
}
else {
- SET_STRING_ELT(metname, i, Rf_mkChar(""));
+ REAL(parmval)[j] = 0;
}
- /* compartment */
- if (Species_isSetCompartment(splel)) {
- SET_STRING_ELT(metcomp, i, Rf_mkChar(Species_getCompartment(splel)));
+ /* units */
+ if (Parameter_isSetUnits(parm)) {
+ SET_STRING_ELT(parmunit, j, Rf_mkChar(Parameter_getUnits(parm)));
}
else {
- SET_STRING_ELT(metcomp, i, Rf_mkChar(""));
- }
- /* charge */
- if (Species_isSetCharge(splel)) {
- INTEGER(metcharge)[i] = Species_getCharge(splel);
- }
- else {
- INTEGER(metcharge)[i] = 0;
- }
- /* boundary condition */
- if (Species_isSetBoundaryCondition(splel)) {
- LOGICAL(metbndcnd)[i] = Species_getBoundaryCondition(splel);
- }
- else {
- LOGICAL(metbndcnd)[i] = 0;
+ SET_STRING_ELT(parmunit, j, Rf_mkChar(""));
}
+ }
+
+ PROTECT(parml = Rf_allocVector(VECSXP, 3));
+ SET_VECTOR_ELT(parml, 0, parmid);
+ SET_VECTOR_ELT(parml, 1, parmval);
+ SET_VECTOR_ELT(parml, 2, parmunit);
+
+ PROTECT(parmn = Rf_allocVector(STRSXP, 3));
+ SET_STRING_ELT(parmn, 0, Rf_mkChar("id"));
+ SET_STRING_ELT(parmn, 1, Rf_mkChar("value"));
+ SET_STRING_ELT(parmn, 2, Rf_mkChar("units"));
+ Rf_setAttrib(parml, R_NamesSymbol, parmn);
+
+ UNPROTECT(5);
}
+ else {
+ parml = R_NilValue;
+ }
+ SET_VECTOR_ELT(reactkl, i, parml);
+ }
+ else {
+ SET_VECTOR_ELT(reactkl, i, R_NilValue);
+ }
+
+
+ }
- PROTECT(out = Rf_allocVector(VECSXP, 5));
- SET_VECTOR_ELT(out, 0, metid);
- SET_VECTOR_ELT(out, 1, metname);
- SET_VECTOR_ELT(out, 2, metcomp);
- SET_VECTOR_ELT(out, 3, metcharge);
- SET_VECTOR_ELT(out, 4, metbndcnd);
-
- PROTECT(listv = Rf_allocVector(STRSXP, 5));
- SET_STRING_ELT(listv, 0, Rf_mkChar("id"));
- SET_STRING_ELT(listv, 1, Rf_mkChar("name"));
- SET_STRING_ELT(listv, 2, Rf_mkChar("compartment"));
- SET_STRING_ELT(listv, 3, Rf_mkChar("charge"));
- SET_STRING_ELT(listv, 4, Rf_mkChar("boundaryCondition"));
-
- Rf_setAttrib(out, R_NamesSymbol, listv);
-
- /* make the list to be an instance of 'species_list' */
- PROTECT(class = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(class, 0, Rf_mkChar("species_list"));
- Rf_classgets(out, class);
+ // NULL if empty
+ if(lbcount==0) fbclb = R_NilValue;
+ if(upcount==0) fbcup = R_NilValue;
+ if(genecount==0) fbcgene = R_NilValue;
+ if(objcount==0) fbcobj = R_NilValue;
+ if(annocount==0) reactannot= R_NilValue;
+ if(notescount==0) reactnotes= R_NilValue;
+
+
+ PROTECT(out = Rf_allocVector(VECSXP, 12));
+ SET_VECTOR_ELT(out, 0, reactid);
+ SET_VECTOR_ELT(out, 1, reactname);
+ SET_VECTOR_ELT(out, 2, reactrev);
+ SET_VECTOR_ELT(out, 3, reactnotes);
+ SET_VECTOR_ELT(out, 4, reactannot);
+ SET_VECTOR_ELT(out, 5, reactreact);
+ SET_VECTOR_ELT(out, 6, reactprod);
+ SET_VECTOR_ELT(out, 7, reactkl);
+ SET_VECTOR_ELT(out, 8, fbclb);
+ SET_VECTOR_ELT(out, 9, fbcup);
+ SET_VECTOR_ELT(out, 10, fbcgene);
+ SET_VECTOR_ELT(out, 11, fbcobj);
+
+
+ PROTECT(listv = Rf_allocVector(STRSXP, 12));
+ SET_STRING_ELT(listv, 0, Rf_mkChar("id"));
+ SET_STRING_ELT(listv, 1, Rf_mkChar("name"));
+ SET_STRING_ELT(listv, 2, Rf_mkChar("reversible"));
+ SET_STRING_ELT(listv, 3, Rf_mkChar("notes"));
+ SET_STRING_ELT(listv, 4, Rf_mkChar("annotation"));
+ SET_STRING_ELT(listv, 5, Rf_mkChar("reactants"));
+ SET_STRING_ELT(listv, 6, Rf_mkChar("products"));
+ SET_STRING_ELT(listv, 7, Rf_mkChar("kinetic_law"));
+ SET_STRING_ELT(listv, 8, Rf_mkChar("fbc_lowbnd"));
+ SET_STRING_ELT(listv, 9, Rf_mkChar("fbc_uppbnd"));
+ SET_STRING_ELT(listv, 10, Rf_mkChar("fbc_gprRules"));
+ SET_STRING_ELT(listv, 11, Rf_mkChar("fbc_Objectives"));
+
+ Rf_setAttrib(out, R_NamesSymbol, listv);
+
+ /* make the list to be an instance of 'reactions_list' */
+ PROTECT(class = Rf_allocVector(STRSXP, 1));
+ SET_STRING_ELT(class, 0, Rf_mkChar("reactions_list"));
+ Rf_classgets(out, class);
+
+ UNPROTECT(15);
+ }
+ else {
+ out = R_NilValue;
+ }
+
+ return out;
+}
- UNPROTECT(8);
- }
- else {
- out = R_NilValue;
+/* -------------------------------------------------------------------------- */
+/* export SBML*/
+
+void ParseModtoAnno (SBase_t* comp , char* Mannocopy)
+
+{
+
+ char delimiter[] = ";";
+ char *ptr;
+ ptr = strtok(Mannocopy, delimiter);
+ char* quali;
+ CVTerm_t *cv;
+ int first=0;
+
+ while(ptr != NULL) {
+
+ if(strncmp("bqbiol", ptr, strlen("bqbiol")) == 0)
+ {
+ if (first != 0) SBase_addCVTerm((SBase_t*)comp, cv);
+
+ quali = strcpy(&ptr[0],&ptr[7]);
+ cv = CVTerm_createWithQualifierType(BIOLOGICAL_QUALIFIER);
+ CVTerm_setBiologicalQualifierTypeByString( cv, (const char*) quali);
+ first=1;
}
+ else if(strncmp("bqmodel", ptr, strlen("bqmodel")) == 0)
+ {
+ if (first != 0) SBase_addCVTerm((SBase_t*)comp, cv);
+ quali = strcpy(&ptr[0],&ptr[8]);
+ cv = CVTerm_createWithQualifierType(MODEL_QUALIFIER);
+ CVTerm_setModelQualifierTypeByString( cv, (const char*) quali);
+ }
+ else
+ {
+ CVTerm_addResource(cv,ptr );
+ }
- return out;
+ // naechsten Abschnitt erstellen
+ ptr = strtok(NULL, delimiter);
+ }
+ SBase_addCVTerm((SBase_t*)comp, cv);
+
}
-/* -------------------------------------------------------------------------- */
-/* get list of reactions */
-SEXP getSBMLReactionsList(SEXP sbmlmod) {
- SEXP out = R_NilValue;
- SEXP class = R_NilValue;
- SEXP listv = R_NilValue;
- SEXP reactid = R_NilValue;
- SEXP reactname = R_NilValue;
- SEXP reactrev = R_NilValue;
- SEXP reactnotes = R_NilValue;
- SEXP reactannot = R_NilValue;
- SEXP reactreact = R_NilValue;
- SEXP reactprod = R_NilValue;
- SEXP reactkl = R_NilValue;
-
- SEXP parml = R_NilValue;
- SEXP parmn = R_NilValue;
- SEXP parmid = R_NilValue;
- SEXP parmval = R_NilValue;
- SEXP parmunit = R_NilValue;
-
- unsigned int nre, i, j, nreactant, nproduct, nparm;
-
- /* ListOf_t *rel; */
- Reaction_t *relel;
- KineticLaw_t *kl;
- Parameter_t *parm;
-
- checkModel(sbmlmod);
-
- /* rel = Model_getListOfReactions(R_ExternalPtrAddr(sbmlmod)); */
- nre = Model_getNumReactions(R_ExternalPtrAddr(sbmlmod));
-
- if (nre > 0) {
- PROTECT(reactid = Rf_allocVector(STRSXP, nre));
- PROTECT(reactname = Rf_allocVector(STRSXP, nre));
- PROTECT(reactrev = Rf_allocVector(LGLSXP, nre));
- PROTECT(reactnotes = Rf_allocVector(STRSXP, nre));
- PROTECT(reactannot = Rf_allocVector(STRSXP, nre));
- PROTECT(reactreact = Rf_allocVector(VECSXP, nre));
- PROTECT(reactprod = Rf_allocVector(VECSXP, nre));
- PROTECT(reactkl = Rf_allocVector(VECSXP, nre));
-
- for (i = 0; i < nre; i++) {
- /* relel = (Reaction_t *) ListOf_get(rel, i); */
- relel = Model_getReaction(R_ExternalPtrAddr(sbmlmod), i);
-
- nreactant = Reaction_getNumReactants(relel);
- nproduct = Reaction_getNumProducts(relel);
- /* id */
- if (Reaction_isSetId(relel)) {
- SET_STRING_ELT(reactid, i, Rf_mkChar(Reaction_getId(relel)));
- }
- else {
- SET_STRING_ELT(reactid, i, Rf_mkChar("no_id"));
- }
- /* name */
- if (Reaction_isSetName(relel)) {
- SET_STRING_ELT(reactname, i, Rf_mkChar(Reaction_getName(relel)));
- }
- else {
- SET_STRING_ELT(reactname, i, Rf_mkChar(""));
- }
- /* reversible */
- if (Reaction_isSetReversible(relel)) {
- LOGICAL(reactrev)[i] = Reaction_getReversible(relel);
- }
- else {
- LOGICAL(reactrev)[i] = 0;
- }
- /* notes */
- if (SBase_isSetNotes((SBase_t *) relel)) {
- SET_STRING_ELT(reactnotes, i, Rf_mkChar(SBase_getNotesString((SBase_t *) relel)));
- }
- else {
- SET_STRING_ELT(reactnotes, i, Rf_mkChar(""));
- }
- /* annotation */
- if (SBase_isSetAnnotation((SBase_t *) relel)) {
- SET_STRING_ELT(reactannot, i, Rf_mkChar(SBase_getAnnotationString((SBase_t *) relel)));
- }
- else {
- SET_STRING_ELT(reactannot, i, Rf_mkChar(""));
- }
+int writeExampleSBML(SBMLDocument_t* sbmlDoc, const char* filename)
+{
+ int SBMLok =0;
+ // SBMLok = validateSBML(sbmlDoc);
+ int result = writeSBML(sbmlDoc, filename);
+
+ if (result)
+ {
+ printf("Wrote file \"%s\"\n", filename);
+
+ return 1;
+ }
+ else
+ {
+ fprintf(stderr, "Failed to write \"%s\"\n", filename );
+ return 0;
+ }
+}
- /* reactants */
- SET_VECTOR_ELT(reactreact, i, getSpeciesReference(relel, nreactant, 0));
-
- /* products */
- SET_VECTOR_ELT(reactprod, i, getSpeciesReference(relel, nproduct, 1));
-
- /* kineticLaw */
- if (Reaction_isSetKineticLaw(relel)) {
- kl = Reaction_getKineticLaw(relel);
- nparm = KineticLaw_getNumParameters(kl);
-
- if (nparm > 0) {
- PROTECT(parmid = Rf_allocVector(STRSXP, nparm));
- PROTECT(parmval = Rf_allocVector(REALSXP, nparm));
- PROTECT(parmunit = Rf_allocVector(STRSXP, nparm));
-
- for (j = 0; j < nparm; j++) {
- parm = KineticLaw_getParameter(kl, j);
-
- /* id */
- if (Parameter_isSetId(parm)) {
- SET_STRING_ELT(parmid, j, Rf_mkChar(Parameter_getId(parm)));
- }
- else {
- SET_STRING_ELT(parmid, j, Rf_mkChar("no_id"));
- }
- /* value */
- if (Parameter_isSetValue(parm)) {
- REAL(parmval)[j] = Parameter_getValue(parm);
- }
- else {
- REAL(parmval)[j] = 0;
- }
- /* units */
- if (Parameter_isSetUnits(parm)) {
- SET_STRING_ELT(parmunit, j, Rf_mkChar(Parameter_getUnits(parm)));
- }
- else {
- SET_STRING_ELT(parmunit, j, Rf_mkChar(""));
- }
- }
-
- PROTECT(parml = Rf_allocVector(VECSXP, 3));
- SET_VECTOR_ELT(parml, 0, parmid);
- SET_VECTOR_ELT(parml, 1, parmval);
- SET_VECTOR_ELT(parml, 2, parmunit);
-
- PROTECT(parmn = Rf_allocVector(STRSXP, 3));
- SET_STRING_ELT(parmn, 0, Rf_mkChar("id"));
- SET_STRING_ELT(parmn, 1, Rf_mkChar("value"));
- SET_STRING_ELT(parmn, 2, Rf_mkChar("units"));
- Rf_setAttrib(parml, R_NamesSymbol, parmn);
-
- UNPROTECT(5);
- }
- else {
- parml = R_NilValue;
- }
- SET_VECTOR_ELT(reactkl, i, parml);
- }
- else {
- SET_VECTOR_ELT(reactkl, i, R_NilValue);
- }
- }
+SEXP exportSBML (SEXP version, SEXP level,SEXP FbcLevel, SEXP filename,SEXP sybil_max, SEXP mod_desc, SEXP mod_name, SEXP mod_compart, SEXP met_id, SEXP met_name, SEXP met_comp, SEXP met_form,SEXP met_charge, SEXP react_id, SEXP react_name, SEXP react_rev, SEXP lowbnd, SEXP uppbnd, SEXP obj_coef, SEXP subSys, SEXP gpr, SEXP SMatrix, SEXP mod_notes, SEXP mod_anno, SEXP com_notes , SEXP com_anno, SEXP met_notes, SEXP met_anno, SEXP met_bnd , SEXP react_notes, SEXP react_anno, SEXP ex_react, SEXP allgenes)
+{
+ //Varaibles from R
+ const char* fname = CHAR(STRING_ELT(filename, 0));
+ const char* model_desc = CHAR(STRING_ELT(mod_desc, 0));
+ const char* model_name = CHAR(STRING_ELT(mod_name, 0));
+
+ int SBMLlevel = INTEGER(level)[0];
+ int SBMLversion = INTEGER(version)[0];
+ int SBMLfbcversion = INTEGER(FbcLevel)[0];
+ double sybilmax = REAL(sybil_max)[0];
+ double sybilmin = sybilmax*(-1);
+
+ // variable FBC
+ XMLNamespaces_t * fbc;
+ SBMLNamespaces_t * sbmlns;
+ FluxBound_t * fluxBound;
+ Objective_t * objective;
+ FluxObjective_t * fluxObjective;
+ SBMLDocumentPlugin_t * docPlug;
+ SBasePlugin_t * modelPlug;
+ SBasePlugin_t *reactionPlug;
+ SBasePlugin_t *SpeciesPlug ;
+
+ FbcAssociation_t* asso;
+
+
+ // Variable inital
+
+ SBMLDocument_t* sbmlDoc;
+ Model_t* model;
+ XMLNamespaces_t* xmlns;
+
+ UnitDefinition_t* unitdef;
+ Unit_t* unit;
+
+ Species_t *sp;
+ Reaction_t* reaction;
+ SpeciesReference_t* spr;
+ Compartment_t* comp;
+ KineticLaw_t* kl;
+ Parameter_t* para;
+
+ ASTNode_t* flux;
+ ASTNode_t* astMath;
+ ASTNode_t* ast;
+ char* mathXMLString;
+
+ /*---------------------------------------------------------------------------
+ *
+ * Creates an SBMLDocument object
+ *
+ *---------------------------------------------------------------------------*/
+
+ if (SBMLlevel == 1 || SBMLlevel == 2)
+ {
+ sbmlDoc = SBMLDocument_createWithLevelAndVersion(SBMLlevel,SBMLversion);
+ xmlns = (XMLNamespaces_t*) SBMLDocument_getNamespaces(sbmlDoc);
+ XMLNamespaces_add(xmlns, "http://www.w3.org/1999/xhtml", "html");
+ }
+ else if(SBMLlevel == 3)
+ {
+ if(SBMLfbcversion == 0)
+ {
+ sbmlDoc = SBMLDocument_createWithLevelAndVersion(3,1);
+ xmlns = (XMLNamespaces_t*) SBMLDocument_getNamespaces(sbmlDoc);
+ XMLNamespaces_add(xmlns, "http://www.w3.org/1999/xhtml", "html");
+
+ } else {
+
+ /* FBC LEVEL */
+ /* get fbc registry entry */
+ SBMLExtension_t *sbmlext = SBMLExtensionRegistry_getExtension("fbc");
+
+ /* create the sbml namespaces object with fbc */
+ fbc = XMLNamespaces_create();
+ XMLNamespaces_add(fbc, SBMLExtension_getURI(sbmlext, 3, 1, SBMLfbcversion), "fbc");
+
+ sbmlns = SBMLNamespaces_create(3, 1);
+ SBMLNamespaces_addNamespaces(sbmlns, fbc);
+
+
+ /* create the document */
+ sbmlDoc = SBMLDocument_createWithSBMLNamespaces(sbmlns);
+
+ /* XHTML for notes*/
+ xmlns = (XMLNamespaces_t*) SBMLDocument_getNamespaces(sbmlDoc);
+ XMLNamespaces_add(xmlns, "http://www.w3.org/1999/xhtml", "html");
+
+ /* set the fbc reqd attribute to false */
+ docPlug = (SBMLDocumentPlugin_t*)(SBase_getPlugin((SBase_t*)(sbmlDoc), "fbc"));
+ SBMLDocumentPlugin_setRequired(docPlug, 0);
+
+ }
- PROTECT(out = Rf_allocVector(VECSXP, 8));
- SET_VECTOR_ELT(out, 0, reactid);
- SET_VECTOR_ELT(out, 1, reactname);
- SET_VECTOR_ELT(out, 2, reactrev);
- SET_VECTOR_ELT(out, 3, reactnotes);
- SET_VECTOR_ELT(out, 4, reactannot);
- SET_VECTOR_ELT(out, 5, reactreact);
- SET_VECTOR_ELT(out, 6, reactprod);
- SET_VECTOR_ELT(out, 7, reactkl);
-
- PROTECT(listv = Rf_allocVector(STRSXP, 8));
- SET_STRING_ELT(listv, 0, Rf_mkChar("id"));
- SET_STRING_ELT(listv, 1, Rf_mkChar("name"));
- SET_STRING_ELT(listv, 2, Rf_mkChar("reversible"));
- SET_STRING_ELT(listv, 3, Rf_mkChar("notes"));
- SET_STRING_ELT(listv, 4, Rf_mkChar("annotation"));
- SET_STRING_ELT(listv, 5, Rf_mkChar("reactants"));
- SET_STRING_ELT(listv, 6, Rf_mkChar("products"));
- SET_STRING_ELT(listv, 7, Rf_mkChar("kinetic_law"));
-
- Rf_setAttrib(out, R_NamesSymbol, listv);
-
- /* make the list to be an instance of 'reactions_list' */
- PROTECT(class = Rf_allocVector(STRSXP, 1));
- SET_STRING_ELT(class, 0, Rf_mkChar("reactions_list"));
- Rf_classgets(out, class);
-
- UNPROTECT(11);
+ }
+
+
+ /*---------------------------------------------------------------------------
+ *
+ * Creates a Model object inside the SBMLDocument object.
+ *
+ *---------------------------------------------------------------------------*/
+
+ model = SBMLDocument_createModel(sbmlDoc);
+ Model_setId(model,model_name);
+
+ // Get a SBasePlugin_t object plugged in the model object.
+ if(SBMLfbcversion == 2)
+ {
+ modelPlug = SBase_getPlugin((SBase_t *)(model), "fbc");
+
+ // set the fbc strict attribute
+ FbcModelPlugin_setStrict(modelPlug, 1);
+ }
+
+ // Model NOTERS
+ if (!Rf_isNull(mod_notes))
+ {
+ char *Modnotes = (char*) CHAR(STRING_ELT(mod_notes, 0));
+ if ((Modnotes != NULL) && (Modnotes[0] != '\0'))
+ {
+ //printf("Canno: %s", Cnotes);
+ SBase_setNotesString((SBase_t*) model , Modnotes);
}
- else {
- out = R_NilValue;
+ }
+
+ /*Annotation*/
+ if (!Rf_isNull(mod_anno) )
+ { char *Manno = (char*) CHAR(STRING_ELT(mod_anno, 0));
+ if((Manno != NULL) && (Manno[0] != '\0' ))
+ {
+ SBase_setMetaId((SBase_t*)reaction,model_name);
+ char Mannocopy[strlen(Manno)+1];
+ strcpy(Mannocopy,Manno);
+ // PARSING
+ ParseModtoAnno((SBase_t*)model, Mannocopy);
+
}
-
- return out;
+ }
+
+ /*---------------------------------------------------------------------------
+ *
+ * Creates UnitDefinition objects inside the Model object.
+ *
+ *---------------------------------------------------------------------------*/
+
+ //TO-DO
+
+
+
+ /*---------------------------------------------------------------------------
+ *
+ * Creates a Compartment object inside the Model object.
+ *
+ *---------------------------------------------------------------------------*/
+ //compSymbolList = {'c','m','v','x','e','t','g','r','n','p'};
+ //compNameList = {'Cytosol','Mitochondria','Vacuole','Peroxisome','Extra-organism','Pool','Golgi Apparatus','Endoplasmic Reticulum','Nucleus','Periplasm'};
+ const char *sName;
+ int i;
+ int hasBoundary=0;
+ for (i=0; i<LENGTH(mod_compart); i++)
+ {
+ sName = CHAR(STRING_ELT(mod_compart, i));
+ comp = Model_createCompartment(model);
+ Compartment_setId(comp,sName);
+ Compartment_setConstant(comp,1);
+ if( strcmp(sName,"BOUNDARY")==0 || strcmp(sName,"Boundary")==0 || strcmp(sName,"boundary")==0 )hasBoundary=1;
+
+ if (!Rf_isNull(com_notes) && Rf_length(com_notes) > 1)
+ {
+ char *Cnotes = (char*) CHAR(STRING_ELT(com_notes, i));
+ if ((Cnotes != NULL) && (Cnotes[0] != '\0'))
+ {
+ //printf("Canno: %s", Cnotes);
+ SBase_setNotesString((SBase_t*)comp, Cnotes);
+ }
+ }
+
+
+ if (!Rf_isNull(com_anno) && Rf_length(com_anno) > 1 )
+ { char *Manno = (char*) CHAR(STRING_ELT(com_anno, i));
+ if((Manno != NULL) && (Manno[0] != '\0' ))
+ {
+ SBase_setMetaId((SBase_t*)comp, CHAR(STRING_ELT(mod_compart, i)));
+ char Mannocopy[strlen(Manno)+1];
+ strcpy(Mannocopy,Manno);
+ ParseModtoAnno((SBase_t*) comp,Mannocopy);
+
+ }
+ }
+
+ }
+
+
+ /* Boundary Compartment */
+ if(hasBoundary==0 && Rf_isNull(met_bnd) && Rf_length(met_bnd) <= 1 )
+ {
+ comp = Model_createCompartment(model);
+ Compartment_setId(comp,"BOUNDARY");
+ Compartment_setConstant(comp,1);
+ }
+ /*---------------------------------------------------------------------------
+ *
+ * Creates Species objects inside the Model object.
+ *
+ *---------------------------------------------------------------------------*/
+ for (i=0; i<LENGTH(met_name); i++)
+ {
+
+
+ sp = Model_createSpecies(model);
+ Species_setId(sp,CHAR(STRING_ELT(met_id, i)));
+ Species_setName(sp,CHAR(STRING_ELT(met_name, i)));
+ Species_setCompartment(sp,CHAR(STRING_ELT(met_comp, i)));
+ Species_setHasOnlySubstanceUnits(sp, 0);
+ Species_setConstant(sp, 0);
+
+ //Bondary Condition
+ if (!Rf_isNull(met_bnd) && Rf_length(met_bnd) > 1) Species_setBoundaryCondition(sp, LOGICAL(met_bnd)[i]);
+ else Species_setBoundaryCondition(sp, 0);
+
+
+ int hasNotes=0;
+ const char* metnote="";
+ if (!Rf_isNull(met_form) && Rf_length(met_form) > 1)
+ {
+ if (SBMLfbcversion >0)
+ {
+ SpeciesPlug = SBase_getPlugin((SBase_t *)(sp), "fbc");
+ FbcSpeciesPlugin_setChemicalFormula(SpeciesPlug, CHAR(STRING_ELT(met_form, i)));
+ }
+
+ else{
+ metnote = append_strings(metnote,"<html:p>FORMULA: ","");
+ metnote =append_strings(metnote,CHAR(STRING_ELT(met_form, i)),"");
+ metnote =append_strings(metnote," </html:p>","");
+ hasNotes=1;
+ }
+ }
+
+ if (!Rf_isNull(met_charge) && Rf_length(met_charge) > 1)
+ {
+ if (SBMLfbcversion >0)
+ {
+ SpeciesPlug = SBase_getPlugin((SBase_t *)(sp), "fbc");
+ FbcSpeciesPlugin_setCharge(SpeciesPlug, INTEGER(met_charge)[i]);
+ }
+ else
+ {
+ metnote = append_strings(metnote,"<html:p>CHARGE: ","");
+ char chint[256];
+ sprintf(chint, "%d", INTEGER(met_charge)[i]);
+ metnote =append_strings(metnote,chint,"");
+ metnote =append_strings(metnote," </html:p>","");
+ hasNotes=1;
+ }
+ }
+
+
+ if (!Rf_isNull(met_notes) && Rf_length(met_notes) > 1)
+ {
+ char *Mnotes = (char*) CHAR(STRING_ELT(met_notes, i));
+ if ((Mnotes != NULL) && (Mnotes[0] != '\0'))
+ {
+ SBase_setNotesString((SBase_t*)sp, Mnotes);
+ hasNotes=0;
+ }
+
+ }
+
+
+ if(hasNotes !=0 )SBase_setNotesString((SBase_t*)sp, metnote);
+
+ if (!Rf_isNull(met_anno) && Rf_length(met_anno) > 1 )
+ { char *Manno = (char*) CHAR(STRING_ELT(met_anno, i));
+
+ if((Manno != NULL) && (Manno[0] != '\0' ))
+ {
+ //XMLNode_t * xmlannotation= RDFAnnotationParser_createAnnotation();
+ //XMLNode_t *rdf=RDFAnnotationParser_createRDFAnnotation(2,4);
+ //XMLNode_addChild(xmlannotation,(const XMLNode_t*) rdf);
+
+ //char *Mmetaid = (char*) CHAR(STRING_ELT(met_metaid, i));
+ SBase_setMetaId((SBase_t*)sp, CHAR(STRING_ELT(met_id, i)));
+ //SBase_appendAnnotation((SBase_t*)sp, xmlannotation );
+
+ // COPY STRING
+ char *Manno = (char*) CHAR(STRING_ELT(met_anno, i));
+ char Mannocopy[strlen(Manno)+1];
+ strcpy(Mannocopy,Manno);
+ // PARSING
+ ParseModtoAnno((SBase_t*)sp, Mannocopy);
+
+ }
+ }
+
+
+
+ }
+ /*---------------------------------------------------------------------------
+ *
+ * Creates Reaction objects inside the Model object.
+ *
+ *---------------------------------------------------------------------------*/
+
+ /* LISTOFGENES
+ *
+ */
+ if(SBMLfbcversion == 2 && Rf_length(gpr) > 1)
+ {
+ if (!Rf_isNull(gpr) && Rf_length(gpr) > 1)
+ {
+ modelPlug = SBase_getPlugin((SBase_t *)(model), "fbc");
+ GeneProduct_t* gene;
+ char* genid = malloc( 100 );
+
+ for (i=0; i<LENGTH(allgenes); i++)
+ {
+ GeneProduct_t* gene = GeneProduct_create(3,1,2);
+ sprintf(genid,"G_%s", CHAR(STRING_ELT(allgenes, i)));
+ GeneProduct_setId(gene ,genid);
+ GeneProduct_setLabel(gene ,CHAR(STRING_ELT(allgenes, i)));
+ FbcModelPlugin_addGeneProduct(modelPlug,gene);
+ }
+ free(genid);
+ }
+ /*
+ ListOfParemters
+ */
+
+ // create the Parameters
+
+ para = Model_createParameter(model);
+ Parameter_setId(para, "default_lb");
+ Parameter_setConstant(para, 1);
+ Parameter_setValue(para, sybilmin);
+
+ para = Model_createParameter(model);
+ Parameter_setId(para, "default_ub");
+ Parameter_setConstant(para, 1);
+ Parameter_setValue(para, sybilmax);
+
+ para = Model_createParameter(model);
+ Parameter_setId(para, "default_0");
+ Parameter_setConstant(para, 1);
+ Parameter_setValue(para, 0);
+
+
+
+ // char *genString = malloc( 1000 );
+ }
+ char *subString = malloc( 1000 );
+ for (i=0; i<LENGTH(react_name); i++)
+ {
+ reaction = Model_createReaction(model);
+
+ Reaction_setId(reaction, CHAR(STRING_ELT(react_id, i)));
+ Reaction_setName(reaction, CHAR(STRING_ELT(react_name, i)));
+ Reaction_setReversible(reaction,LOGICAL(react_rev)[i]);
+ Reaction_setFast(reaction, 0);
+
+ if(SBMLfbcversion == 2)
+ {
+ // FBCv2
+ reactionPlug = SBase_getPlugin((SBase_t *)(reaction), "fbc");
+ GeneProductAssociation_t* gpa = GeneProductAssociation_create(3,1,2);
+
+ // FbcAnd_t * und= FbcAnd_create(3,1,2);
+ asso= FbcAssociation_parseFbcInfixAssociation(CHAR(STRING_ELT(gpr, i)),modelPlug);
+ GeneProductAssociation_setAssociation(gpa,asso);
+ FbcReactionPlugin_setGeneProductAssociation(reactionPlug,gpa);
+ }
+
+
+
+ const char* notesString = "";
+
+
+
+ if (!Rf_isNull(react_notes) && Rf_length(react_notes) > 1)
+ {
+ char *Rnotes = (char*) CHAR(STRING_ELT(react_notes, i));
+ if ((Rnotes != NULL) && (Rnotes[0] != '\0'))
+ {
+ //printf("Reaction Nores:%s ",Rnotes);
+ SBase_setNotesString((SBase_t*)reaction, Rnotes);
+ }
+
+ }
+ else
+ { if(SBMLfbcversion == 0)
+ {
+ if (!Rf_isNull(gpr) && Rf_length(gpr) > 1)
+ {
+ notesString = append_strings(notesString,"<html:p>GENE_ASSOCIATION: ","");
+ notesString =append_strings(notesString,CHAR(STRING_ELT(gpr, i)),"");
+ notesString =append_strings(notesString," </html:p>","");
+ }
+ if (!Rf_isNull(subSys) && Rf_length(subSys) > 1)
+ {
+ notesString = append_strings(notesString,"<html:p>SUBSYSTEM: ","");
+ notesString =append_strings(notesString,CHAR(STRING_ELT(subSys, i)),"");
+ notesString =append_strings(notesString," </html:p>","");
+ }
+ //sprintf(subString,"<html:p>GENE_ASSOCIATION: %s </html:p><html:p>SUBSYSTEM: %s </html:p>", CHAR(STRING_ELT(gpr, i)) , CHAR(STRING_ELT(subSys, i)));
+ SBase_setNotesString((SBase_t*)reaction, notesString);
+ }
+ }
+
+ const double *lower_bnd = REAL(lowbnd);
+ const double *upper_bnd = REAL(uppbnd);
+
+ if(SBMLfbcversion == 0)
+ {
+ kl = Reaction_createKineticLaw(reaction);
+
+ astMath = ASTNode_createWithType(AST_NAME);
+ ASTNode_setName(astMath, "FLUX_VALUE");
+
+ KineticLaw_setMath( kl, astMath);
+
+
+ para = KineticLaw_createParameter( kl );
+ Parameter_setId(para, "LOWER_BOUND");
+ Parameter_setValue( para, lower_bnd[i]);
+ //Parameter_setUnits( para, "litre_per_mole_per_second");
+
+ para = KineticLaw_createParameter( kl );
+ Parameter_setId(para, "UPPER_BOUND");
+ Parameter_setValue( para, upper_bnd[i]);
+ //Parameter_setUnits( para, "litre_per_mole_per_second");
+
+ para = KineticLaw_createParameter( kl );
+ Parameter_setId(para, "OBJECTIVE_COEFFICIENT");
+ Parameter_setValue( para, INTEGER(obj_coef)[i]);
+
+ para = KineticLaw_createParameter( kl );
+ Parameter_setId(para, "FLUX_VALUE");
+ Parameter_setValue( para, 0);
+ }
+
+ //NOTES
+
+ /*
+ XMLTriple_t *pTripple;
+ pTripple =XMLTriple_createWith("p",CHAR(STRING_ELT(subSys,i)) , "xhtml");
+ XMLAttributes_t* xmlAttr = XMLAttributes_create();
+ XMLNode_t* notesXMLNode = XMLNode_createStartElement(pTripple, xmlAttr);
+ XMLNode_addChild( notesXMLNode, XMLNode_createTextNode("FLUX_VALE:TRUE"));
+
+
+ printf(" SUBSYSTEM: %s \n", CHAR(STRING_ELT(subSys,i)));
+ SBase_setNotes( (SBase_t*) reaction, notesXMLNode);
+
+
+ char* notesString = "FLUX_VALUE";
+ SBase_setNotesString((SBase_t*)reaction, notesString);
+ */
+
+ int isexchange=0;
+ int k;
+ if (Rf_isNull(met_bnd) && Rf_length(met_bnd) <= 1 && !Rf_isNull(ex_react))
+ for (k=0; k<LENGTH(ex_react); k++)
+ if( i+1 == INTEGER(ex_react)[k])
+ isexchange=1;
+
+ int j=0;
+ for (j=0; j<LENGTH(met_id); j++)
+ {
+
+ int hash = LENGTH(met_id) * i + j;
+ if (REAL(SMatrix)[hash] != 0.00 )
+ {
+
+ if(REAL(SMatrix)[hash] < 0.00)
+ {
+ spr = Reaction_createReactant(reaction);
+ SpeciesReference_setConstant(spr, 1);
+ SpeciesReference_setSpecies(spr,CHAR(STRING_ELT(met_id, j)));
+ SpeciesReference_setStoichiometry(spr, fabs(REAL(SMatrix)[hash]));
+
+ if(isexchange==1)
+ {
+ /* Create boundary Species */
+ sp = Model_createSpecies(model);
+
+ Species_setId(sp, append_strings(CHAR(STRING_ELT(met_id, j)),"BOUNDARY","_") );
+ Species_setName(sp,append_strings(CHAR(STRING_ELT(met_name, j)),"BOUNDARY"," ") );
+
+ Species_setCompartment(sp,"BOUNDARY");
+ Species_setHasOnlySubstanceUnits(sp, 0);
+ Species_setBoundaryCondition(sp, 1);
+ Species_setConstant(sp, 1);
+
+ /* Add boundary Species as Product */
+ spr = Reaction_createProduct(reaction);
+ SpeciesReference_setSpecies(spr,append_strings(CHAR(STRING_ELT(met_id, j)),"BOUNDARY","_") );
+ SpeciesReference_setStoichiometry(spr,1);
+
+ SpeciesReference_setConstant(spr, 1);
+ }
+
+
+ }else{
+ spr = Reaction_createProduct(reaction);
+ SpeciesReference_setConstant(spr, 1);
+ SpeciesReference_setSpecies(spr,CHAR(STRING_ELT(met_id, j)));
+ SpeciesReference_setStoichiometry(spr, fabs(REAL(SMatrix)[hash]));
+ }
+
+ }
+ }
+
+
+
+ /*Annotation*/
+ if (!Rf_isNull(react_anno) && Rf_length(react_anno) > 1 )
+ { char *Manno = (char*) CHAR(STRING_ELT(react_anno, i));
+ if((Manno != NULL) && (Manno[0] != '\0' ))
+ {
+ SBase_setMetaId((SBase_t*)reaction, CHAR(STRING_ELT(react_id, i)));
+ char Mannocopy[strlen(Manno)+1];
+ strcpy(Mannocopy,Manno);
+ // PARSING
+ ParseModtoAnno((SBase_t*)reaction, Mannocopy);
+
+ }
+ }
+
+
+
+ /* FBC LEVEL 2 */
+ if(SBMLfbcversion == 2)
+ {
+ // Get a SBasePlugin_t object plugged in the reaction object.
+
+ reactionPlug = SBase_getPlugin((SBase_t *)(reaction), "fbc");
+
+ const char* para_lb;
+ const char* para_ub;
+
+ char* newpara = malloc( 100 );
+ // sprintf(genid,"G_%s", CHAR(STRING_ELT(allgenes, i)));
+ // free(genid);
+ // set the flux bounds for this reaction
+
+ if (lower_bnd[i]<= sybilmin)
+ {
+ para_lb="default_lb";
+ }
+ else if (lower_bnd[i] == 0)
+ {
+ para_lb="default_0";
+ }
+ else
+ {
+ sprintf(newpara,"%s_lower_bound", CHAR(STRING_ELT(react_id, i)));
+
+ para = Model_createParameter(model);
+ Parameter_setId(para, newpara);
+ Parameter_setConstant(para, 1);
+ Parameter_setValue(para, lower_bnd[i]);
+
+ para_lb=newpara;
+
+ }
+
+ if (upper_bnd[i] >= sybilmax)
+ {
+ para_ub="default_ub";
+ }
+
+ else if (upper_bnd[i] == 0)
+ {
+ para_ub="default_0";
+ }
+
+ else
+ {
+ sprintf(newpara,"%s_upper_bound", CHAR(STRING_ELT(react_id, i)));
+
+ para = Model_createParameter(model);
+ Parameter_setId(para, newpara);
+ Parameter_setConstant(para, 1);
+ Parameter_setValue(para, upper_bnd[i]);
+
+ para_ub=newpara;
+ }
+
+ // set the flux bounds for this reaction
+ FbcReactionPlugin_setLowerFluxBound(reactionPlug, para_lb);
+ FbcReactionPlugin_setUpperFluxBound(reactionPlug, para_ub);
+
+ // OBJECTIVES
+ if (INTEGER(obj_coef)[i]!=0)
+ {
+ objective = Objective_create(3, 1, 2);
+ Objective_setId(objective, "obj");
+ Objective_setType(objective, "maximize");
+
+ fluxObjective = Objective_createFluxObjective(objective);
+ FluxObjective_setReaction(fluxObjective, CHAR(STRING_ELT(react_id, i)));
+ FluxObjective_setCoefficient(fluxObjective, INTEGER(obj_coef)[i]);
+
+ FbcModelPlugin_addObjective(modelPlug, objective);
+
+ // mark obj1 as active objective
+ FbcModelPlugin_setActiveObjectiveId(modelPlug, "obj");
+
+ }
+ }
+
+
+ }// ENDE REACTION
+ if(SBMLfbcversion == 1)
+ {
+
+ // FBC LEVEL 1
+
+ // Get a SBasePlugin_t object plugged in the model object.
+
+ modelPlug = SBase_getPlugin((SBase_t *)(model), "fbc");
+ int ObjCounter = 0;
+ for (i=0; i<LENGTH(react_name); i++)
+ {
+
+ const double *lower_bnd = REAL(lowbnd);
+ const double *upper_bnd = REAL(uppbnd);
+
+ char buf[20];
+ // printf("Lower: %s\n", buf);
+ sprintf(buf, "LOWER_BOUND%d", i);
+ if (INTEGER(obj_coef)[i] != 1)
+ {
+ fluxBound = FluxBound_create(3, 1, 1);
+ FluxBound_setId(fluxBound, buf);
+ FluxBound_setReaction(fluxBound, CHAR(STRING_ELT(react_id, i)));
+ FluxBound_setOperation(fluxBound, "greaterEqual");
+ FluxBound_setValue(fluxBound, lower_bnd[i]);
+ FbcModelPlugin_addFluxBound(modelPlug, fluxBound);
+
+ //printf("Upper: %s\n", buf);
+ sprintf(buf, "UPPER_BOUND%d", i);
+ fluxBound = FluxBound_create(3, 1, 1);
+ FluxBound_setId(fluxBound, buf);
+ FluxBound_setReaction(fluxBound, CHAR(STRING_ELT(react_id, i)));
+ FluxBound_setOperation(fluxBound, "lessEqual");
+ FluxBound_setValue(fluxBound, upper_bnd[i]);
+
+ FbcModelPlugin_addFluxBound(modelPlug, fluxBound);
+ }
+
+ if (INTEGER(obj_coef)[i] == 1 && ObjCounter == 0)
+ {
+ sprintf(buf, "OBJ%d", i);
+ objective = Objective_create(3, 1, 1);
+ Objective_setId(objective, buf);
+ Objective_setType(objective, "maximize");
+
+ fluxObjective = Objective_createFluxObjective(objective);
+ FluxObjective_setReaction(fluxObjective, CHAR(STRING_ELT(react_id, i)));
+ FluxObjective_setCoefficient(fluxObjective, 1);
+
+ FbcModelPlugin_addObjective(modelPlug, objective);
+ FbcModelPlugin_setActiveObjectiveId(modelPlug, buf);
+ ObjCounter = ObjCounter +1;
+ }
+
+
+
+ }
+ }
+
+ //if(validateSBML(sbmlDoc)==1)printf("falsche Val");
+ writeSBML(sbmlDoc, fname);
+ printf("Wrote file %s \n", fname);
+
+ SEXP out = R_NilValue;
+ out = Rf_mkString("DONE");
+ //UNPROTECT(1);
+ return out;
}
+
+
+
+
+/* -------------------------------------------------------------------------- */
diff --git a/src/sybilSBML.h b/src/sybilSBML.h
index 0334524..68fe44d 100644
--- a/src/sybilSBML.h
+++ b/src/sybilSBML.h
@@ -63,6 +63,9 @@ SEXP getSBMLlevel(SEXP sbmldoc);
/* get sbml document version */
SEXP getSBMLversion(SEXP sbmldoc);
+/* get sbml document FBC version */
+SEXP getSBMLFbcversion(SEXP sbmldoc);
+
/* validate SBML document */
SEXP validateDocument(SEXP sbmldoc);
@@ -78,6 +81,12 @@ SEXP getSBMLmodId(SEXP sbmlmod);
/* get model name */
SEXP getSBMLmodName(SEXP sbmlmod);
+/* get model notes */
+SEXP getSBMLmodNotes(SEXP sbmlmod);
+
+/* get model annotation */
+SEXP getSBMLmodAnnotation(SEXP sbmlmod);
+
/* get number of compartments */
SEXP getSBMLnumCompart(SEXP sbmlmod);
@@ -98,3 +107,7 @@ SEXP getSBMLSpeciesList(SEXP sbmlmod);
/* get list of reactions */
SEXP getSBMLReactionsList(SEXP sbmlmod);
+
+/* export Modelorg to SBML*/
+SEXP exportSBML (SEXP version, SEXP level,SEXP FbcLevel, SEXP filename,SEXP sybil_max, SEXP mod_desc, SEXP mod_name, SEXP mod_compart, SEXP met_id, SEXP met_name, SEXP met_comp, SEXP met_form,SEXP met_charge, SEXP react_id, SEXP react_name, SEXP react_rev, SEXP lowbnd, SEXP uppbnd, SEXP obj_coef, SEXP subSys, SEXP gpr, SEXP SMatrix, SEXP mod_notes, SEXP mod_anno, SEXP com_notes , SEXP com_anno, SEXP met_notes, SEXP met_anno, SEXP met_bnd , SEXP react_notes, SEXP react_anno, SEXP ex_react, SEXP allgenes);
+
--
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