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root/OpenMD/trunk/src/applications/atom2md/openmdformat.cpp
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Comparing trunk/src/applications/atom2md/openmdformat.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1398 by gezelter, Tue Dec 8 22:17:02 2009 UTC

# Line 211 | Line 211 | namespace OpenBabel
211        OBMol* pmol = mols[i];
212        map<OBAtom*, int> atomMap;
213  
214 <      chainParser->PerceiveChains(*pmol, false);
214 >      //chainParser->PerceiveChains(*pmol, false);
215        molIsWater = false;
216        FOR_RESIDUES_OF_MOL(residue, *pmol) {
217          std::cerr << "residue = " << residue->GetName() << "\n";
# Line 353 | Line 353 | namespace OpenBabel
353            }      
354            os << "  atom[" << ai << "] { ";
355            os << "type = " << "\"" << str1 << "\"" << "; ";
356 +          os << "position( " << (&*atom)->GetX() << ", " << (&*atom)->GetY() << ", " << (&*atom)->GetZ() << ");";
357            os << "}\n";
358            atomMap[&(*atom)] = ai++;
359          }        

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