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root/group/trunk/OOPSE-4/src/io/TorsionTypesSectionParser.cpp
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Comparing trunk/OOPSE-4/src/io/TorsionTypesSectionParser.cpp (file contents):
Revision 2203 by tim, Tue Jan 25 17:45:23 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 49 | Line 49 | TorsionTypesSectionParser::TorsionTypesSectionParser()
49  
50   namespace oopse {
51  
52 < TorsionTypesSectionParser::TorsionTypesSectionParser() {
52 >  TorsionTypesSectionParser::TorsionTypesSectionParser() {
53      setSectionName("TorsionTypes");
54  
55  
# Line 59 | Line 59 | TorsionTypesSectionParser::TorsionTypesSectionParser()
59      stringToEnumMap_["Polynomial"] = ttPolynomial;
60      stringToEnumMap_["Charmm"] =  ttCharmm;
61  
62 < }
62 >  }
63  
64 < void TorsionTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
64 >  void TorsionTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
65      StringTokenizer tokenizer(line);
66      TorsionType* torsionType = NULL;
67  
# Line 69 | Line 69 | void TorsionTypesSectionParser::parseLine(ForceField&
69  
70      if (nTokens < 5) {
71  
72 <        return;
72 >      return;
73      }
74      
75      std::string at1 = tokenizer.nextToken();
# Line 82 | Line 82 | void TorsionTypesSectionParser::parseLine(ForceField&
82  
83      switch(tt) {
84  
85 <        case TorsionTypesSectionParser::ttGhostTorsion:
86 <            if (nTokens < 4) {
85 >    case TorsionTypesSectionParser::ttGhostTorsion:
86 >      if (nTokens < 4) {
87  
88 <            } else {
88 >      } else {
89  
90 <                double k3 = tokenizer.nextTokenAsDouble();
91 <                double k2 = tokenizer.nextTokenAsDouble();
92 <                double k1 = tokenizer.nextTokenAsDouble();
93 <                double k0 = tokenizer.nextTokenAsDouble();
90 >        double k3 = tokenizer.nextTokenAsDouble();
91 >        double k2 = tokenizer.nextTokenAsDouble();
92 >        double k1 = tokenizer.nextTokenAsDouble();
93 >        double k0 = tokenizer.nextTokenAsDouble();
94                  
95 <                torsionType = new CubicTorsionType(k3, k2, k1, k0);
96 <            }
97 <            break;
95 >        torsionType = new CubicTorsionType(k3, k2, k1, k0);
96 >      }
97 >      break;
98              
99 <        case TorsionTypesSectionParser::ttCubic :
100 <            if (nTokens < 4) {
99 >    case TorsionTypesSectionParser::ttCubic :
100 >      if (nTokens < 4) {
101  
102 <            } else {
102 >      } else {
103  
104 <                double k3 = tokenizer.nextTokenAsDouble();
105 <                double k2 = tokenizer.nextTokenAsDouble();
106 <                double k1 = tokenizer.nextTokenAsDouble();
107 <                double k0 = tokenizer.nextTokenAsDouble();
104 >        double k3 = tokenizer.nextTokenAsDouble();
105 >        double k2 = tokenizer.nextTokenAsDouble();
106 >        double k1 = tokenizer.nextTokenAsDouble();
107 >        double k0 = tokenizer.nextTokenAsDouble();
108                  
109 <                torsionType = new CubicTorsionType(k3, k2, k1, k0);
110 <            }
111 <            break;
109 >        torsionType = new CubicTorsionType(k3, k2, k1, k0);
110 >      }
111 >      break;
112              
113 <        case TorsionTypesSectionParser::ttQuartic:
114 <            if (nTokens < 5) {
113 >    case TorsionTypesSectionParser::ttQuartic:
114 >      if (nTokens < 5) {
115  
116 <            } else {
116 >      } else {
117  
118 <                double k4 = tokenizer.nextTokenAsDouble();
119 <                double k3 = tokenizer.nextTokenAsDouble();
120 <                double k2 = tokenizer.nextTokenAsDouble();
121 <                double k1 = tokenizer.nextTokenAsDouble();
122 <                double k0 = tokenizer.nextTokenAsDouble();
118 >        double k4 = tokenizer.nextTokenAsDouble();
119 >        double k3 = tokenizer.nextTokenAsDouble();
120 >        double k2 = tokenizer.nextTokenAsDouble();
121 >        double k1 = tokenizer.nextTokenAsDouble();
122 >        double k0 = tokenizer.nextTokenAsDouble();
123                  
124 <                torsionType = new QuarticTorsionType( k4, k3, k2, k1, k0);
125 <            }
126 <            break;
124 >        torsionType = new QuarticTorsionType( k4, k3, k2, k1, k0);
125 >      }
126 >      break;
127  
128          
129 <        case TorsionTypesSectionParser::ttPolynomial:
130 <            if (nTokens < 2 || nTokens % 2 != 0) {
129 >    case TorsionTypesSectionParser::ttPolynomial:
130 >      if (nTokens < 2 || nTokens % 2 != 0) {
131  
132 <            } else {
133 <                int nPairs = nTokens / 2;
134 <                int power;
135 <                double coefficient;
136 <                PolynomialTorsionType* ptt = new PolynomialTorsionType();
132 >      } else {
133 >        int nPairs = nTokens / 2;
134 >        int power;
135 >        double coefficient;
136 >        PolynomialTorsionType* ptt = new PolynomialTorsionType();
137                  
138 <                for (int i = 0; i < nPairs; ++i) {
139 <                    power = tokenizer.nextTokenAsInt();
140 <                    coefficient = tokenizer.nextTokenAsDouble();
141 <                    ptt->setCoefficient(power, coefficient);
142 <                }
143 <            }
138 >        for (int i = 0; i < nPairs; ++i) {
139 >          power = tokenizer.nextTokenAsInt();
140 >          coefficient = tokenizer.nextTokenAsDouble();
141 >          ptt->setCoefficient(power, coefficient);
142 >        }
143 >      }
144              
145 <            break;
145 >      break;
146              
147 <        case TorsionTypesSectionParser::ttCharmm:
147 >    case TorsionTypesSectionParser::ttCharmm:
148              
149 <            if (nTokens < 3 || nTokens % 3 != 0) {
149 >      if (nTokens < 3 || nTokens % 3 != 0) {
150  
151 <            } else {
152 <                int nSets = nTokens / 3;
151 >      } else {
152 >        int nSets = nTokens / 3;
153    
154 <                CharmmTorsionType* ctt = new CharmmTorsionType();
154 >        CharmmTorsionType* ctt = new CharmmTorsionType();
155                  
156 <                for (int i = 0; i < nSets; ++i) {
157 <                    double kchi = tokenizer.nextTokenAsDouble();
158 <                    int n = tokenizer.nextTokenAsInt();
159 <                    double delta = tokenizer.nextTokenAsDouble();
156 >        for (int i = 0; i < nSets; ++i) {
157 >          double kchi = tokenizer.nextTokenAsDouble();
158 >          int n = tokenizer.nextTokenAsInt();
159 >          double delta = tokenizer.nextTokenAsDouble();
160      
161 <                    ctt->setCharmmTorsionParameter(kchi, n, delta);
162 <                }
163 <            }
161 >          ctt->setCharmmTorsionParameter(kchi, n, delta);
162 >        }
163 >      }
164  
165 <            break;
165 >      break;
166              
167 <        case TorsionTypesSectionParser::ttUnknown :
168 <        default:
167 >    case TorsionTypesSectionParser::ttUnknown :
168 >    default:
169  
170 <            break;
170 >      break;
171              
172      }
173  
174      if (torsionType != NULL) {
175 <        ff.addTorsionType(at1, at2, at3, at4, torsionType);
175 >      ff.addTorsionType(at1, at2, at3, at4, torsionType);
176      }
177  
178 < }
178 >  }
179  
180 < TorsionTypesSectionParser::TorsionTypeEnum TorsionTypesSectionParser::getTorsionTypeEnum(const std::string& str) {
180 >  TorsionTypesSectionParser::TorsionTypeEnum TorsionTypesSectionParser::getTorsionTypeEnum(const std::string& str) {
181      std::map<std::string, TorsionTypeEnum>::iterator i;
182      i = stringToEnumMap_.find(str);
183  
184      return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second;
185 < }
185 >  }
186  
187   } //end namespace oopse
188  

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