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root/group/branches/new_design/OOPSE-3.0/src/UseTheForce/ForceField.cpp
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Comparing branches/new_design/OOPSE-3.0/src/UseTheForce/ForceField.cpp (file contents):
Revision 1735 by tim, Fri Nov 12 17:40:03 2004 UTC vs.
Revision 1770 by tim, Tue Nov 23 17:53:43 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 > BondType* getExactBondType(const std::string &at1, const std::string &at2){
84      std::vector<std::string> keys;
85 +    keys.push_back(at1);
86 +    keys.push_back(at2);    
87 +    return bondTypeCont_.find(keys);
88 + }
89 +
90 + BendType* getExactBendType(const std::string &at1, const std::string &at2,
91 +                            const std::string &at3){
92 +    std::vector<std::string> keys;
93 +    keys.push_back(at1);
94 +    keys.push_back(at2);    
95 +    keys.push_back(at3);    
96 +    return bendTypeCont_.find(keys);
97 + }
98 +
99 + TorsionType* getExactTorsionType(const std::string &at1, const std::string &at2,
100 +                                  const std::string &at3, const std::string &at4){
101 +    std::vector<std::string> keys;
102 +    keys.push_back(at1);
103 +    keys.push_back(at2);    
104 +    keys.push_back(at3);    
105 +    keys.push_back(at4);  
106 +    return torsionTypeCont_.find(keys);
107 + }
108 + bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
109 +    std::vector<std::string> keys;
110      keys.push_back(at);
111      return atomTypeCont_.add(keys);
112   }
113  
114 < void ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
114 > bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
115      std::vector<std::string> keys;
116      keys.push_back(at1);
117      keys.push_back(at2);    
# Line 94 | Line 119 | void ForceField::addBendType(const std::string &at1, c
119  
120   }
121  
122 < void ForceField::addBendType(const std::string &at1, const std::string &at2,
122 > bool ForceField::addBendType(const std::string &at1, const std::string &at2,
123                          const std::string &at3, BendType* bendType) {
124      std::vector<std::string> keys;
125      keys.push_back(at1);
# Line 103 | Line 128 | void ForceField::addTorsionType(const std::string &at1
128      return bendTypeCont_.add(keys);
129   }
130  
131 < void ForceField::addTorsionType(const std::string &at1, const std::string &at2,
131 > bool ForceField::addTorsionType(const std::string &at1, const std::string &at2,
132                                const std::string &at3, const std::string &at4, TorsionType* torsionType) {
133      std::vector<std::string> keys;
134      keys.push_back(at1);
# Line 117 | Line 142 | double ForceField::getRcutFromAtomType(AtomType* at) {
142      
143   }
144  
145 +
146 + ifstrstream* ForceField::openForceFiledFile(const std::string& filename) {
147 +    std::string forceFieldFilename(filename);
148 +    ifstrstream* ffStream = new ifstrstream();
149 +    
150 +    //try to open the force filed file in current directory first    
151 +    ffStream.open(forceFieldFilename.c_str());
152 +    if(!ffStream.is_open()){
153 +
154 +        forceFieldFilename = ffPath_ + "/" + forceFieldFilename;
155 +        ffStream.open( forceFieldFilename.c_str() );
156 +
157 +        //if current directory does not contain the force field file,
158 +        //try to open it in the path        
159 +        if(!ffStream.is_open()){
160 +
161 +            sprintf( painCave.errMsg,
162 +               "Error opening the force field parameter file:\n"
163 +               "\t%s\n"
164 +               "\tHave you tried setting the FORCE_PARAM_PATH environment "
165 +               "variable?\n",
166 +               forceFieldFilename.c_str() );
167 +            painCave.severity = OOPSE_ERROR;
168 +            painCave.isFatal = 1;
169 +            simError();
170 +        }
171 +    }  
172 +
173 +    return ffStream;
174 +
175 + }
176 +
177   } //end namespace oopse

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