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root/group/branches/new_design/OOPSE-4/src/UseTheForce/ForceField.cpp
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Comparing branches/new_design/OOPSE-4/src/UseTheForce/ForceField.cpp (file contents):
Revision 1735 by tim, Fri Nov 12 17:40:03 2004 UTC vs.
Revision 1758 by tim, Fri Nov 19 17:56:32 2004 UTC

# Line 80 | Line 80 | void ForceField::addAtomType(const std::string &at, At
80  
81   }
82  
83 < void ForceField::addAtomType(const std::string &at, AtomType* atomType) {
83 > bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
84      std::vector<std::string> keys;
85      keys.push_back(at);
86      return atomTypeCont_.add(keys);
87   }
88  
89 < void ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
89 > bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
90      std::vector<std::string> keys;
91      keys.push_back(at1);
92      keys.push_back(at2);    
# Line 94 | Line 94 | void ForceField::addBendType(const std::string &at1, c
94  
95   }
96  
97 < void ForceField::addBendType(const std::string &at1, const std::string &at2,
97 > bool ForceField::addBendType(const std::string &at1, const std::string &at2,
98                          const std::string &at3, BendType* bendType) {
99      std::vector<std::string> keys;
100      keys.push_back(at1);
# Line 103 | Line 103 | void ForceField::addTorsionType(const std::string &at1
103      return bendTypeCont_.add(keys);
104   }
105  
106 < void ForceField::addTorsionType(const std::string &at1, const std::string &at2,
106 > bool ForceField::addTorsionType(const std::string &at1, const std::string &at2,
107                                const std::string &at3, const std::string &at4, TorsionType* torsionType) {
108      std::vector<std::string> keys;
109      keys.push_back(at1);
# Line 117 | Line 117 | double ForceField::getRcutFromAtomType(AtomType* at) {
117      
118   }
119  
120 +
121 + ifstrstream* ForceField::openForceFiledFile(const std::string& filename) {
122 +    std::string forceFieldFilename(filename);
123 +    ifstrstream* ffStream = new ifstrstream();
124 +    
125 +    //try to open the force filed file in current directory first    
126 +    ffStream.open(forceFieldFilename.c_str());
127 +    if(!ffStream.is_open()){
128 +
129 +        forceFieldFilename = ffPath_ + "/" + forceFieldFilename;
130 +        ffStream.open( forceFieldFilename.c_str() );
131 +
132 +        //if current directory does not contain the force field file,
133 +        //try to open it in the path        
134 +        if(!ffStream.is_open()){
135 +
136 +            sprintf( painCave.errMsg,
137 +               "Error opening the force field parameter file:\n"
138 +               "\t%s\n"
139 +               "\tHave you tried setting the FORCE_PARAM_PATH environment "
140 +               "variable?\n",
141 +               forceFieldFilename.c_str() );
142 +            painCave.severity = OOPSE_ERROR;
143 +            painCave.isFatal = 1;
144 +            simError();
145 +        }
146 +    }  
147 +
148 +    return ffStream;
149 +
150 + }
151 +
152   } //end namespace oopse

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