[ViewVC] Diff of: OpenMD/trunk/src/openbabel/tinkerformat.cpp

Comparing trunk/src/openbabel/tinkerformat.cpp (file contents):
Revision 741 by tim, Wed Nov 16 19:42:11 2005 UTC vs.
Revision 1081 by gezelter, Thu Oct 19 20:49:05 2006 UTC

#	Line 65 \| Line 65 \| class TinkerFormat : public OBFormat (public)
65		std::string auditMsg = "OpenBabel::Write molecule ";
66		std::string description(Description());
67		auditMsg += description.substr( 0, description.find('\n') );
68	<	obErrorLog.ThrowError(__FUNCTION__,
68	>	obErrorLog.ThrowError(__func__,
69		auditMsg,
70		obAuditMsg);
71
#	Line 95 \| Line 95 \| *bool TinkerFormat::WriteMolecule(OBBase pOb, OBConver**
95		OBBond *bond;
96		vector<OBEdgeBase*>::iterator j;
97
98	<	sprintf(buffer,"%6d %-20s MM2 parameters",mol.NumAtoms(),mol.GetTitle());
99	<	ofs << buffer << endl;
98	>	snprintf(buffer, BUFF_SIZE, "%6d %-20s MM2 parameters\n",mol.NumAtoms(),mol.GetTitle());
99	>	ofs << buffer;
100
101		ttab.SetFromType("INT");
102
#	Line 108 \| Line 108 \| *bool TinkerFormat::WriteMolecule(OBBase pOb, OBConver**
108		str = atom->GetType();
109		ttab.SetToType("MM2");
110		ttab.Translate(str1,str);
111	<	sprintf(buffer,"%6d %2s %12.6f%12.6f%12.6f %5d",
111	>	snprintf(buffer, BUFF_SIZE, "%6d %2s %12.6f%12.6f%12.6f %5d",
112		i,
113		etab.GetSymbol(atom->GetAtomicNum()),
114		atom->GetX(),
#	Line 119 \| Line 119 \| *bool TinkerFormat::WriteMolecule(OBBase pOb, OBConver**
119
120		for (bond = atom->BeginBond(j); bond; bond = atom->NextBond(j))
121		{
122	<	sprintf(buffer,"%6d", (bond->GetNbrAtom(atom))->GetIdx());
122	>	snprintf(buffer, BUFF_SIZE, "%6d", (bond->GetNbrAtom(atom))->GetIdx());
123		ofs << buffer;
124		}
125

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