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root/group/trunk/OOPSE-4/src/io/MultipoleAtomTypesSectionParser.cpp
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Comparing trunk/OOPSE-4/src/io/MultipoleAtomTypesSectionParser.cpp (file contents):
Revision 2097 by tim, Wed Mar 9 17:30:29 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 | MultipoleAtomTypesSectionParser::MultipoleAtomTypesSec
45   #include "utils/simError.h"
46   namespace oopse {
47  
48 < MultipoleAtomTypesSectionParser::MultipoleAtomTypesSectionParser() {
48 >  MultipoleAtomTypesSectionParser::MultipoleAtomTypesSectionParser() {
49      setSectionName("MultipoleAtomTypes");
50 < }
50 >  }
51  
52 < void MultipoleAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
52 >  void MultipoleAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
53      StringTokenizer tokenizer(line);
54      int nTokens = tokenizer.countTokens();    
55  
# Line 63 | Line 63 | void MultipoleAtomTypesSectionParser::parseLine(ForceF
63      // Dipoles are given in units of Debye  
64      // Quadrupoles are given in units of
65      // examples:
66 <    // name d theta phi psi dipole_moment
67 <    // name s theta phi psi dipole_moment splitdipole_distance
68 <    // name q theta phi psi Qxx Qyy Qzz
69 <    // name dq theta phi psi dipole_moment Qxx Qyy Qzz
70 <    //  name sq theta phi psi dipole_moment splitdipole_distance Qxx Qyy Qzz
66 >    // name d phi theta psi dipole_moment
67 >    // name s phi theta psi dipole_moment splitdipole_distance
68 >    // name q phi theta psi Qxx Qyy Qzz
69 >    // name dq phi theta psi dipole_moment Qxx Qyy Qzz
70 >    // name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz
71          
72      if (nTokens < 5)  {
73 <        sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n",
74 <                lineNo);
75 <        painCave.isFatal = 1;
76 <        simError();
73 >      sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n",
74 >              lineNo);
75 >      painCave.isFatal = 1;
76 >      simError();
77      } else {
78  
79 <        std::string atomTypeName = tokenizer.nextToken();    
80 <        std::string multipoleType = tokenizer.nextToken();
81 <        double phi = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0;
82 <        double theta = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0;
83 <        double psi = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0;        
84 <        nTokens -=  5;
79 >      std::string atomTypeName = tokenizer.nextToken();    
80 >      std::string multipoleType = tokenizer.nextToken();
81 >      double phi = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0;
82 >      double theta = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0;
83 >      double psi = tokenizer.nextTokenAsDouble() * NumericConstant::PI /180.0;        
84 >      nTokens -=  5;
85  
86 <        AtomType* atomType = ff.getAtomType(atomTypeName);
87 <        if (atomType == NULL) {
88 <            sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not find matched AtomType at line %d\n",
89 <                    lineNo);
90 <            painCave.isFatal = 1;
91 <            simError();
92 <        }
86 >      AtomType* atomType = ff.getAtomType(atomTypeName);
87 >      if (atomType == NULL) {
88 >        sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not find matched AtomType[%s] at line %d\n",
89 >                atomTypeName.c_str(), lineNo);
90 >        painCave.isFatal = 1;
91 >        simError();
92 >      }
93          
94 <        DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);            
95 <        if (dAtomType == NULL) {
96 <            sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not Cast Atom to DirectionalAtom at line \n");
97 <            painCave.isFatal = 1;
98 <            simError();
99 <        }        
94 >      DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);            
95 >      if (dAtomType == NULL) {
96 >        sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Can not Cast Atom to DirectionalAtom at line %d\n", lineNo);
97 >        painCave.isFatal = 1;
98 >        simError();
99 >      }        
100          
101 <        RotMat3x3d electroBodyFrame(phi, theta, psi);        
102 <        dAtomType->setElectroBodyFrame(electroBodyFrame);        
101 >      RotMat3x3d electroBodyFrame(phi, theta, psi);        
102 >      dAtomType->setElectroBodyFrame(electroBodyFrame);        
103  
104 <        if (multipoleType== "d") {
105 <            parseDipole(tokenizer, dAtomType, lineNo);
106 <        } else if (multipoleType== "s") {
107 <            parseSplitDipole(tokenizer, dAtomType, lineNo);
108 <        } else if (multipoleType== "q") {
109 <            parseQuadruple( tokenizer, dAtomType, lineNo);
110 <        } else if (multipoleType== "dq") {
111 <            parseDipole(tokenizer, dAtomType, lineNo);
112 <            parseQuadruple( tokenizer, dAtomType, lineNo);
113 <        } else if (multipoleType== "sq") {
114 <            parseSplitDipole(tokenizer, dAtomType, lineNo);
115 <            parseQuadruple( tokenizer, dAtomType, lineNo);
116 <        } else {
117 <            sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: unrecognized multiple type at line %d\n",
118 <                    lineNo);
119 <            painCave.isFatal = 1;
120 <            simError();
121 <        }
122 < }
104 >      if (multipoleType== "d") {
105 >        parseDipole(tokenizer, dAtomType, lineNo);
106 >      } else if (multipoleType== "s") {
107 >        parseSplitDipole(tokenizer, dAtomType, lineNo);
108 >      } else if (multipoleType== "q") {
109 >        parseQuadruple( tokenizer, dAtomType, lineNo);
110 >      } else if (multipoleType== "dq") {
111 >        parseDipole(tokenizer, dAtomType, lineNo);
112 >        parseQuadruple( tokenizer, dAtomType, lineNo);
113 >      } else if (multipoleType== "sq") {
114 >        parseSplitDipole(tokenizer, dAtomType, lineNo);
115 >        parseQuadruple( tokenizer, dAtomType, lineNo);
116 >      } else {
117 >        sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: unrecognized multiple type at line %d\n",
118 >                lineNo);
119 >        painCave.isFatal = 1;
120 >        simError();
121 >      }
122 >    }
123  
124 < }
124 >  }
125  
126 < void MultipoleAtomTypesSectionParser::parseDipole(StringTokenizer& tokenizer,
127 <    DirectionalAtomType* dAtomType, int lineNo) {
126 >  void MultipoleAtomTypesSectionParser::parseDipole(StringTokenizer& tokenizer,
127 >                                                    DirectionalAtomType* dAtomType, int lineNo) {
128  
129      if (tokenizer.hasMoreTokens()) {
130 <        double dipole = tokenizer.nextTokenAsDouble();
130 >      double dipole = tokenizer.nextTokenAsDouble();
131  
132 <        dAtomType->addProperty(new DoubleGenericData("Dipole", dipole));
133 <        dAtomType->setDipole();
132 >      dAtomType->addProperty(new DoubleGenericData("Dipole", dipole));
133 >      dAtomType->setDipole();
134      } else {
135 <        sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n",
136 <                lineNo);
137 <        painCave.isFatal = 1;
138 <        simError();
135 >      sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n",
136 >              lineNo);
137 >      painCave.isFatal = 1;
138 >      simError();
139      }
140 < }
140 >  }
141  
142 < void MultipoleAtomTypesSectionParser::parseSplitDipole(StringTokenizer& tokenizer,
143 <    DirectionalAtomType* dAtomType, int lineNo) {
142 >  void MultipoleAtomTypesSectionParser::parseSplitDipole(StringTokenizer& tokenizer,
143 >                                                         DirectionalAtomType* dAtomType, int lineNo) {
144  
145      if (tokenizer.hasMoreTokens()) {
146 <        parseDipole(tokenizer, dAtomType, lineNo);    
147 <        double splitDipoleDistance = tokenizer.nextTokenAsDouble();
148 <        dAtomType->addProperty(new DoubleGenericData("SplitDipoleDistance", splitDipoleDistance));
149 <        dAtomType->setSplitDipole();
146 >      parseDipole(tokenizer, dAtomType, lineNo);    
147 >      double splitDipoleDistance = tokenizer.nextTokenAsDouble();
148 >      dAtomType->addProperty(new DoubleGenericData("SplitDipoleDistance", splitDipoleDistance));
149 >      dAtomType->setSplitDipole();
150      } else {
151 <        sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n",
152 <                lineNo);
153 <        painCave.isFatal = 1;
154 <        simError();
151 >      sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n",
152 >              lineNo);
153 >      painCave.isFatal = 1;
154 >      simError();
155      }
156 < }
156 >  }
157  
158 < void MultipoleAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer,
159 <    DirectionalAtomType* dAtomType, int lineNo) {
158 >  void MultipoleAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer,
159 >                                                       DirectionalAtomType* dAtomType, int lineNo) {
160      int nTokens = tokenizer.countTokens();  
161 <    if (nTokens < 3) {
162 <        Vector3d Q;
163 <        Q[0] = tokenizer.nextTokenAsDouble();
164 <        Q[1] = tokenizer.nextTokenAsDouble();
165 <        Q[2] = tokenizer.nextTokenAsDouble();
161 >    if (nTokens >= 3) {
162 >      Vector3d Q;
163 >      Q[0] = tokenizer.nextTokenAsDouble();
164 >      Q[1] = tokenizer.nextTokenAsDouble();
165 >      Q[2] = tokenizer.nextTokenAsDouble();
166  
167 <        double trace =  Q[0] + Q[1] + Q[2];
167 >      double trace =  Q[0] + Q[1] + Q[2];
168  
169 <        if (fabs(trace) > oopse::epsilon) {
170 <            sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: the trace of qudrupole moments is not zero at line %d\n",
171 <                    lineNo);
172 <            painCave.isFatal = 1;
173 <            simError();
174 <        }
169 >      if (fabs(trace) > oopse::epsilon) {
170 >        sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: the trace of qudrupole moments is not zero at line %d\n",
171 >                lineNo);
172 >        painCave.isFatal = 1;
173 >        simError();
174 >      }
175  
176 <        dAtomType->addProperty(new Vector3dGenericData("QuadrupoleMoments", Q));
177 <        dAtomType->setQuadrupole();
176 >      dAtomType->addProperty(new Vector3dGenericData("QuadrupoleMoments", Q));
177 >      dAtomType->setQuadrupole();
178      } else {
179 <        sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n",
180 <                lineNo);
181 <        painCave.isFatal = 1;
182 <        simError();
179 >      sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n",
180 >              lineNo);
181 >      painCave.isFatal = 1;
182 >      simError();
183      }
184 < }
184 >  }
185  
186  
187   } //end namespace oopse

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