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remove the cache_armolgraphs stuff, it was not being used and probably cannot work anyway as it was being done

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This commit is contained in:
Greg Landrum
2006-10-18 04:09:09 +00:00
parent 7bcd8dfb38
commit 830f05f73f
2 changed files with 0 additions and 41 deletions
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2
Code/GraphMol/Substruct/Makefile
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@@ -26,8 +26,6 @@ install: $(LIB)
clean:
rm -f $(LIB) $(LIB_S) $(OBJS) test1.o test2.o testExecs/test1.exe testExecs/test2 $(DEPENDS)
CXXFLAGS=$(BASECXXFLAGS) $(VFLIBINC)
testExecs/test1.exe: test1.o $(LIB) $(LIBHEADERS)
$(CXX) -o $@ $< $(LDFLAGS)

39
Code/GraphMol/Substruct/SubstructMatch.cpp
View File

@@ -16,48 +16,15 @@
#include <vf2_mono_state.h>
#include <match.h>
#ifdef CACHE_ARMOLGRAPHS
#include <RDGeneral/Dict.h>
#endif
namespace RDKit{
typedef ARGraph<const Atom, const Bond> AR_MOLGRAPH;
#ifdef CACHE_ARMOLGRAPHS
// FIX: this stuff does not work
void force_SubStructtypes(){
boost::shared_ptr<AR_MOLGRAPH> molG_sptr;
Dict tD;
tD.fromany< boost::shared_ptr<AR_MOLGRAPH> >(boost::any(1));
tD.toany< boost::shared_ptr<AR_MOLGRAPH> >(molG_sptr);
}
#endif
AR_MOLGRAPH *getMolGraph(const ROMol &mol){
AR_MOLGRAPH *molG;
#ifdef CACHE_ARMOLGRAPHS
// FIX: this stuff does not work
if(!mol.hasProp("SubstructGraphPtr")){
ARGEdit mEd;
MolToVFGraph(mol,&mEd);
molG = new AR_MOLGRAPH(&mEd);
boost::shared_ptr<AR_MOLGRAPH> molG_sptr(molG);
boost::shared_ptr<void> void_sptr;
void_sptr = reinterpret_cast< boost::shared_ptr<void> >(molG_sptr);
mol.setProp("SubstructGraphPtr",void_sptr,true);
} else {
boost::shared_ptr<void> void_sptr;
mol.getProp("SubstructGraphPtr",void_sptr);
boost::shared_ptr<AR_MOLGRAPH> molG_sptr;
molG_sptr = reinterpret_cast< boost::shared_ptr<AR_MOLGRAPH> >(void_sptr);
molG = molG_sptr.get();
}
#else
ARGEdit mEd;
MolToVFGraph(mol,&mEd);
molG = new AR_MOLGRAPH(&mEd);
#endif
return molG;
}
@@ -111,9 +78,7 @@ namespace RDKit{
}
delete [] ni1;
delete [] ni2;
#ifndef CACHE_ARMOLGRAPHS
delete queryG;
#endif
return res;
}
@@ -169,9 +134,7 @@ namespace RDKit{
matches.resize(0);
}
#ifndef CACHE_ARMOLGRAPHS
delete queryG;
#endif
return res;
}
@@ -211,9 +174,7 @@ namespace RDKit{
matches.resize(0);
}
//std::cout << " <<< RecursiveMatcher: " << int(query) << std::endl;
#ifndef CACHE_ARMOLGRAPHS
delete queryG;
#endif
return res;
}