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root/group/trunk/OOPSE-4/src/UseTheForce/EAM_FF.cpp
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Comparing trunk/OOPSE-4/src/UseTheForce/EAM_FF.cpp (file contents):
Revision 2169 by chuckv, Tue Apr 12 17:12:27 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 58 | Line 58 | EAM_FF::EAM_FF(){
58   #include "utils/simError.h"
59   namespace oopse {
60      
61 < EAM_FF::EAM_FF(){
61 >  EAM_FF::EAM_FF(){
62  
63      //set default force field filename
64      setForceFieldFileName("EAM.frc");
# Line 84 | Line 84 | EAM_FF::EAM_FF(){
84      spMan_.push_back(new BendTypesSectionParser());
85      spMan_.push_back(new TorsionTypesSectionParser());
86      
87 < }
87 >  }
88  
89 < void EAM_FF::parse(const std::string& filename) {
89 >  void EAM_FF::parse(const std::string& filename) {
90      ifstrstream* ffStream;
91      ffStream = openForceFieldFile(filename);
92  
# Line 96 | Line 96 | void EAM_FF::parse(const std::string& filename) {
96      AtomType* at;
97  
98      for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
99 <        at->makeFortranAtomType();
99 >      at->makeFortranAtomType();
100      }
101  
102      for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) {
103 <        at->complete();
103 >      at->complete();
104      }
105  
106      delete ffStream;
107 < }
107 >  }
108  
109  
110 < double EAM_FF::getRcutFromAtomType(AtomType* at){
110 >  double EAM_FF::getRcutFromAtomType(AtomType* at){
111      double rcut = 0.0;    
112      if (at->isEAM()) {
113 <        GenericData* data = at->getPropertyByName("EAM");
114 <        if (data != NULL) {
115 <            EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data);
113 >      GenericData* data = at->getPropertyByName("EAM");
114 >      if (data != NULL) {
115 >        EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data);
116  
117 <            if (eamData != NULL) {
117 >        if (eamData != NULL) {
118  
119 <                EAMParam& eamParam = eamData->getData();
120 <                rcut =  eamParam.rcut;
121 <            } else {
122 <                    sprintf( painCave.errMsg,
123 <                           "Can not cast GenericData to EAMParam\n");
124 <                    painCave.severity = OOPSE_ERROR;
125 <                    painCave.isFatal = 1;
126 <                    simError();          
127 <            }
128 <        } else {
129 <            sprintf( painCave.errMsg, "Can not find EAM Parameters\n");
130 <            painCave.severity = OOPSE_ERROR;
131 <            painCave.isFatal = 1;
132 <            simError();          
133 <        }
119 >          EAMParam& eamParam = eamData->getData();
120 >          rcut =  eamParam.rcut;
121 >        } else {
122 >          sprintf( painCave.errMsg,
123 >                   "Can not cast GenericData to EAMParam\n");
124 >          painCave.severity = OOPSE_ERROR;
125 >          painCave.isFatal = 1;
126 >          simError();          
127 >        }
128 >      } else {
129 >        sprintf( painCave.errMsg, "Can not find EAM Parameters\n");
130 >        painCave.severity = OOPSE_ERROR;
131 >        painCave.isFatal = 1;
132 >        simError();          
133 >      }
134      }    else {
135 <        rcut = ForceField::getRcutFromAtomType(at);
135 >      rcut = ForceField::getRcutFromAtomType(at);
136      }
137    
138      return rcut;    
139 < }
139 >  }
140  
141    EAM_FF::~EAM_FF(){
142      // We need to clean up the fortran side so we don't have bad things happen if

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