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root/OpenMD/trunk/src/openbabel/phmodel.cpp
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Comparing trunk/src/openbabel/phmodel.cpp (file contents):
Revision 741 by tim, Wed Nov 16 19:42:11 2005 UTC vs.
Revision 819 by tim, Fri Dec 16 21:52:50 2005 UTC

# Line 37 | Line 37 | OBPhModel::OBPhModel()
37   OBPhModel::OBPhModel()
38   {
39      _init = false;
40 <    _dir = BABEL_DATADIR;
41 <    _envvar = "BABEL_DATADIR";
40 >    STR_DEFINE(_dir, FRC_PATH);
41 >    _envvar = "FORCE_PARAM_PATH";
42      _filename = "phmodel.txt";
43      _subdir = "data";
44      _dataptr = PhModelData;
# Line 68 | Line 68 | void OBPhModel::ParseLine(const char *buffer)
68          tokenize(vs,buffer);
69          if (vs.empty() || vs.size() < 4)
70            {
71 <            obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
71 >            obErrorLog.ThrowError(__func__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
72              return;
73            }
74  
# Line 77 | Line 77 | void OBPhModel::ParseLine(const char *buffer)
77          {
78              delete tsfm;
79              tsfm = NULL;
80 <            obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
80 >            obErrorLog.ThrowError(__func__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
81              return;
82          }
83  
# Line 88 | Line 88 | void OBPhModel::ParseLine(const char *buffer)
88          tokenize(vs,buffer);
89          if (vs.empty() || vs.size() < 2)
90            {
91 <            obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
91 >            obErrorLog.ThrowError(__func__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
92              return;
93            }
94  
# Line 97 | Line 97 | void OBPhModel::ParseLine(const char *buffer)
97          {
98              delete sp;
99              sp = NULL;
100 <            obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
100 >            obErrorLog.ThrowError(__func__, " Could not parse line in phmodel table from phmodel.txt", obInfo);
101              return;
102          }
103  
# Line 144 | Line 144 | void OBPhModel::CorrectForPH(OBMol &mol)
144  
145      mol.SetCorrectedForPH();
146  
147 <    obErrorLog.ThrowError(__FUNCTION__,
147 >    obErrorLog.ThrowError(__func__,
148                            "Ran OpenBabel::CorrectForPH", obAuditMsg);
149  
150      OBAtom *atom;
# Line 267 | Line 267 | bool OBChemTsfm::Apply(OBMol &mol)
267  
268      vector<vector<int> > mlist = _bgn.GetUMapList();
269  
270 <    obErrorLog.ThrowError(__FUNCTION__,
270 >    obErrorLog.ThrowError(__func__,
271                            "Ran OpenBabel::OBChemTransform", obAuditMsg);
272  
273      if (!_vchrg.empty()) //modify charges
# Line 294 | Line 294 | bool OBChemTsfm::Apply(OBMol &mol)
294                  bond = mol.GetBond((*i)[j->first.first],(*i)[j->first.second]);
295                  if (!bond)
296                  {
297 <                  obErrorLog.ThrowError(__FUNCTION__, "unable to find bond", obDebug);
297 >                  obErrorLog.ThrowError(__func__, "unable to find bond", obDebug);
298                      continue;
299                  }
300  

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