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root/group/trunk/OOPSE-4/src/io/DirectionalAtomTypesSectionParser.cpp
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Comparing trunk/OOPSE-4/src/io/DirectionalAtomTypesSectionParser.cpp (file contents):
Revision 1957 by tim, Tue Jan 25 17:45:23 2005 UTC vs.
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 45 | Line 45 | DirectionalAtomTypesSectionParser::DirectionalAtomType
45   #include "utils/simError.h"
46   namespace oopse {
47  
48 < DirectionalAtomTypesSectionParser::DirectionalAtomTypesSectionParser() {
48 >  DirectionalAtomTypesSectionParser::DirectionalAtomTypesSectionParser() {
49      setSectionName("DirectionalAtomTypes");
50 < }
50 >  }
51  
52 < void DirectionalAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
52 >  void DirectionalAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
53      StringTokenizer tokenizer(line);
54      int nTokens = tokenizer.countTokens();    
55  
56      //in AtomTypeSection, a line at least contains 2 tokens
57      //atomTypeName and mass
58      if (nTokens < 4)  {
59 <        sprintf(painCave.errMsg, "DirectionalAtomTypesSectionParser Error: Not enough tokens at line %d\n",
60 <                lineNo);
61 <        painCave.isFatal = 1;
62 <        simError();
59 >      sprintf(painCave.errMsg, "DirectionalAtomTypesSectionParser Error: Not enough tokens at line %d\n",
60 >              lineNo);
61 >      painCave.isFatal = 1;
62 >      simError();
63                    
64      } else {
65  
66 <        std::string atomTypeName = tokenizer.nextToken();    
67 <        AtomType* atomType = ff.getAtomType(atomTypeName);
68 <        DirectionalAtomType* dAtomType;
69 <        if (atomType == NULL) {
70 <            dAtomType = new DirectionalAtomType();
71 <            int ident = ff.getNAtomType() + 1;
72 <            dAtomType->setIdent(ident);
73 <            dAtomType->setName(atomTypeName);
74 <            ff.addAtomType(atomTypeName, dAtomType);
75 <        } else {
76 <            dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
77 <            if (dAtomType == NULL) {
78 <                sprintf(painCave.errMsg,"DirectionalAtomTypesSectionParser:: Can not cast to DirectionalAtomType");
79 <                painCave.isFatal = 1;
80 <                simError();
81 <            }
82 <        }
66 >      std::string atomTypeName = tokenizer.nextToken();    
67 >      AtomType* atomType = ff.getAtomType(atomTypeName);
68 >      DirectionalAtomType* dAtomType;
69 >      if (atomType == NULL) {
70 >        dAtomType = new DirectionalAtomType();
71 >        int ident = ff.getNAtomType() + 1;
72 >        dAtomType->setIdent(ident);
73 >        dAtomType->setName(atomTypeName);
74 >        ff.addAtomType(atomTypeName, dAtomType);
75 >      } else {
76 >        dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
77 >        if (dAtomType == NULL) {
78 >          sprintf(painCave.errMsg,"DirectionalAtomTypesSectionParser:: Can not cast to DirectionalAtomType");
79 >          painCave.isFatal = 1;
80 >          simError();
81 >        }
82 >      }
83  
84 <        double Ixx = tokenizer.nextTokenAsDouble();
85 <        double Iyy = tokenizer.nextTokenAsDouble();
86 <        double Izz = tokenizer.nextTokenAsDouble();            
87 <        Mat3x3d inertialMat;
88 <        inertialMat(0, 0) = Ixx;
89 <        inertialMat(1, 1) = Iyy;
90 <        inertialMat(2, 2) = Izz;        
91 <        dAtomType->setI(inertialMat);            
84 >      double Ixx = tokenizer.nextTokenAsDouble();
85 >      double Iyy = tokenizer.nextTokenAsDouble();
86 >      double Izz = tokenizer.nextTokenAsDouble();            
87 >      Mat3x3d inertialMat;
88 >      inertialMat(0, 0) = Ixx;
89 >      inertialMat(1, 1) = Iyy;
90 >      inertialMat(2, 2) = Izz;        
91 >      dAtomType->setI(inertialMat);            
92                        
93      }    
94  
95 < }
95 >  }
96  
97   } //end namespace oopse

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