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root/group/trunk/OOPSE-4/src/io/MultipoleAtomTypesSectionParser.cpp
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Comparing trunk/OOPSE-4/src/io/MultipoleAtomTypesSectionParser.cpp (file contents):
Revision 2097 by tim, Wed Mar 9 17:30:29 2005 UTC vs.
Revision 2120 by tim, Fri Mar 11 17:50:11 2005 UTC

# Line 63 | Line 63 | void MultipoleAtomTypesSectionParser::parseLine(ForceF
63      // Dipoles are given in units of Debye  
64      // Quadrupoles are given in units of
65      // examples:
66 <    // name d theta phi psi dipole_moment
67 <    // name s theta phi psi dipole_moment splitdipole_distance
68 <    // name q theta phi psi Qxx Qyy Qzz
69 <    // name dq theta phi psi dipole_moment Qxx Qyy Qzz
70 <    //  name sq theta phi psi dipole_moment splitdipole_distance Qxx Qyy Qzz
66 >    // name d phi theta psi dipole_moment
67 >    // name s phi theta psi dipole_moment splitdipole_distance
68 >    // name q phi theta psi Qxx Qyy Qzz
69 >    // name dq phi theta psi dipole_moment Qxx Qyy Qzz
70 >    // name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz
71          
72      if (nTokens < 5)  {
73          sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n",
# Line 85 | Line 85 | void MultipoleAtomTypesSectionParser::parseLine(ForceF
85  
86          AtomType* atomType = ff.getAtomType(atomTypeName);
87          if (atomType == NULL) {
88 <            sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not find matched AtomType at line %d\n",
89 <                    lineNo);
88 >            sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not find matched AtomType[%s] at line %d\n",
89 >                    atomTypeName.c_str(), lineNo);
90              painCave.isFatal = 1;
91              simError();
92          }
93          
94          DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);            
95          if (dAtomType == NULL) {
96 <            sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not Cast Atom to DirectionalAtom at line \n");
96 >            sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not Cast Atom to DirectionalAtom at line %d\n", lineNo);
97              painCave.isFatal = 1;
98              simError();
99          }        
# Line 158 | Line 158 | void MultipoleAtomTypesSectionParser::parseQuadruple(S
158   void MultipoleAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer,
159      DirectionalAtomType* dAtomType, int lineNo) {
160      int nTokens = tokenizer.countTokens();  
161 <    if (nTokens < 3) {
161 >    if (nTokens >= 3) {
162          Vector3d Q;
163          Q[0] = tokenizer.nextTokenAsDouble();
164          Q[1] = tokenizer.nextTokenAsDouble();

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