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/********************************************************************** |
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Copyright (C) 2000 by OpenEye Scientific Software, Inc. |
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Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison |
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Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison |
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Some portions Copyright (C) 2004 by Chris Morley |
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Some portions Copyright (C) 2008 by J. Daniel Gezelter |
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Some portions Copyright (C) 2008-2009 by J. Daniel Gezelter |
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This program is free software; you can redistribute it and/or modify |
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it under the terms of the GNU General Public License as published by |
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virtual const char* Description() //required |
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{ |
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return |
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"OpenMD combined meta-data / cartesian coordinates format\nNo comments yet\n"; |
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"OpenMD combined meta-data / cartesian coordinates format\n\ |
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No comments yet\n"; |
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}; |
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virtual const char* SpecificationURL() |
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OBMol* pmol = mols[i]; |
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map<OBAtom*, int> atomMap; |
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chainParser->PerceiveChains(*pmol, false); |
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//chainParser->PerceiveChains(*pmol, false); |
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molIsWater = false; |
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FOR_RESIDUES_OF_MOL(residue, *pmol) { |
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std::cerr << "residue = " << residue->GetName() << "\n"; |
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} |
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os << " atom[" << ai << "] { "; |
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os << "type = " << "\"" << str1 << "\"" << "; "; |
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os << "position( " << (&*atom)->GetX() << ", " << (&*atom)->GetY() << ", " << (&*atom)->GetZ() << ");"; |
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os << "}\n"; |
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atomMap[&(*atom)] = ai++; |
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} |
