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root/group/branches/new_design/OOPSE-2.0/src/io/ElectrostaticAtomTypesSectionParser.cpp
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Comparing branches/new_design/OOPSE-2.0/src/io/ElectrostaticAtomTypesSectionParser.cpp (file contents):
Revision 1812 by tim, Mon Nov 29 15:50:05 2004 UTC vs.
Revision 1813 by tim, Wed Dec 1 17:38:32 2004 UTC

# Line 69 | Line 69 | void ElectrostaticAtomTypesSectionParser::parseLine(Fo
69  
70          if (atomType != NULL) {
71              //parse charge
72 –            double charge = tokenizer.nextTokenAsDouble();
73 –            atomType->addProperty(new DoubleGenericData("Charge", charge));
74 –            atomType->setCharge();
72  
73 +
74              //parse dipole
75              DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);            
76              if (dAtomType != NULL) {
77 <                double dipole = tokenizer.nextTokenAsDouble();
80 <                dAtomType->addProperty(new DoubleGenericData("Dipole", dipole));
81 <                dAtomType->setDipole();
77 >
78              } else {
79                  std::cerr << "ElectrostaticAtomTypesSectionParser Warning:" << std::endl;
80              }
# Line 101 | Line 97 | void ElectrostaticAtomTypesSectionParser::parseLine(Fo
97  
98   }
99  
100 +
101 + void ElectrostaticAtomTypesSectionParser::parseCharge(StringTokenizer& tokenizer,
102 +    AtomType* atomType) {
103 +
104 +    double charge = tokenizer.nextTokenAsDouble();
105 +    atomType->addProperty(new DoubleGenericData("Charge", charge));
106 +    atomType->setCharge();
107 +    
108 + }
109 + void ElectrostaticAtomTypesSectionParser::parseDipole(StringTokenizer& tokenizer,
110 +    DirectionalAtomType* dAtomType) {
111 +
112 +    double Dipole = tokenizer.nextTokenAsDouble();
113 +    dAtomType->addProperty(new DoubleGenericData("Dipole", Dipole));
114 +    dAtomType->setDipole();
115 + }
116 +
117 + void ElectrostaticAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer,
118 +    DirectionalAtomType* dAtomType) {
119 +
120 +    Vector3d Q;
121 +    double Q[0] = tokenizer.nextTokenAsDouble();
122 +    double Q[1] = tokenizer.nextTokenAsDouble();
123 +    double Q[2] = tokenizer.nextTokenAsDouble();
124 +    
125 +    dAtomType->addProperty(new Vector3dGenericData("Quadrupole", Q));
126 +    dAtomType->setQuadrupole();
127 + }
128 + void ElectrostaticAtomTypesSectionParser::parseElectroBodyFrame(StringTokenizer& tokenizer,
129 +    DirectionalAtomType* dAtomType) {
130 +
131 +    double phi = tokenizer.nextTokenAsDouble();
132 +    double theta = tokenizer.nextTokenAsDouble();
133 +    double psi = tokenizer.nextTokenAsDouble();
134 +
135 +    RotMat3x3d electroBodyFrame(phi, theta, psi);
136 +    dAtomType->setElectroBodyFrame(electroBodyFrame);
137 +        
138 + }
139 +
140   } //end namespace oopse
141  
142  

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