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Comparing trunk/OOPSE-4/src/UseTheForce/ForceField.cpp (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2722 by gezelter, Thu Apr 20 18:24:24 2006 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 39 | Line 39
39   * such damages.
40   */
41  
42 < /**
43 <  * @file ForceField.cpp
44 <  * @author tlin
45 <  * @date 11/04/2004
46 <  * @time 22:51am
47 <  * @version 1.0
48 <  */
42 > /**
43 > * @file ForceField.cpp
44 > * @author tlin
45 > * @date 11/04/2004
46 > * @time 22:51am
47 > * @version 1.0
48 > */
49    
50   #include "UseTheForce/ForceField.hpp"
51   #include "utils/simError.h"
52 + #include "UseTheForce/DarkSide/atype_interface.h"
53 + #include "UseTheForce/DarkSide/fForceOptions_interface.h"
54 + #include "UseTheForce/DarkSide/switcheroo_interface.h"
55   namespace oopse {
56  
57 < ForceField::ForceField() {
57 >  ForceField::ForceField() {
58      char* tempPath;
59      tempPath = getenv("FORCE_PARAM_PATH");
60  
61      if (tempPath == NULL) {
62 <        //convert a macro from compiler to a string in c++
63 <        STR_DEFINE(ffPath_, FRC_PATH );
62 >      //convert a macro from compiler to a string in c++
63 >      STR_DEFINE(ffPath_, FRC_PATH );
64      } else {
65 <        ffPath_ = tempPath;
65 >      ffPath_ = tempPath;
66      }
67 < }
67 >  }
68  
69 < AtomType* ForceField::getAtomType(const std::string &at) {
69 >
70 >  ForceField::~ForceField() {
71 >    deleteAtypes();
72 >    deleteSwitch();
73 >  }
74 >
75 >  AtomType* ForceField::getAtomType(const std::string &at) {
76      std::vector<std::string> keys;
77      keys.push_back(at);
78      return atomTypeCont_.find(keys);
79 < }
79 >  }
80  
81 < BondType* ForceField::getBondType(const std::string &at1, const std::string &at2) {
81 >  BondType* ForceField::getBondType(const std::string &at1, const std::string &at2) {
82      std::vector<std::string> keys;
83      keys.push_back(at1);
84      keys.push_back(at2);    
# Line 77 | Line 86 | BondType* ForceField::getBondType(const std::string &a
86      //try exact match first
87      BondType* bondType = bondTypeCont_.find(keys);
88      if (bondType) {
89 <        return bondType;
89 >      return bondType;
90      } else {
91 <        //if no exact match found, try wild card match
92 <        return bondTypeCont_.find(keys, wildCardAtomTypeName_);
91 >      //if no exact match found, try wild card match
92 >      return bondTypeCont_.find(keys, wildCardAtomTypeName_);
93      }
94  
95 < }
95 >  }
96  
97 < BendType* ForceField::getBendType(const std::string &at1, const std::string &at2,
98 <                        const std::string &at3) {
97 >  BendType* ForceField::getBendType(const std::string &at1, const std::string &at2,
98 >                                    const std::string &at3) {
99      std::vector<std::string> keys;
100      keys.push_back(at1);
101      keys.push_back(at2);    
# Line 95 | Line 104 | BendType* ForceField::getBendType(const std::string &a
104      //try exact match first
105      BendType* bendType = bendTypeCont_.find(keys);
106      if (bendType) {
107 <        return bendType;
107 >      return bendType;
108      } else {
109 <        //if no exact match found, try wild card match
110 <        return bendTypeCont_.find(keys, wildCardAtomTypeName_);
109 >      //if no exact match found, try wild card match
110 >      return bendTypeCont_.find(keys, wildCardAtomTypeName_);
111      }
112 < }
112 >  }
113  
114 < TorsionType* ForceField::getTorsionType(const std::string &at1, const std::string &at2,
115 <                              const std::string &at3, const std::string &at4) {
114 >  TorsionType* ForceField::getTorsionType(const std::string &at1, const std::string &at2,
115 >                                          const std::string &at3, const std::string &at4) {
116      std::vector<std::string> keys;
117      keys.push_back(at1);
118      keys.push_back(at2);    
# Line 112 | Line 121 | TorsionType* ForceField::getTorsionType(const std::str
121  
122      TorsionType* torsionType = torsionTypeCont_.find(keys);
123      if (torsionType) {
124 <        return torsionType;
124 >      return torsionType;
125      } else {
126 <        //if no exact match found, try wild card match
127 <        return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
126 >      //if no exact match found, try wild card match
127 >      return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
128      }
129      
130      return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
131  
132 < }
132 >  }
133  
134 < BondType* ForceField::getExactBondType(const std::string &at1, const std::string &at2){
134 >  BondType* ForceField::getExactBondType(const std::string &at1, const std::string &at2){
135      std::vector<std::string> keys;
136      keys.push_back(at1);
137      keys.push_back(at2);    
138      return bondTypeCont_.find(keys);
139 < }
139 >  }
140  
141 < BendType* ForceField::getExactBendType(const std::string &at1, const std::string &at2,
142 <                            const std::string &at3){
141 >  BendType* ForceField::getExactBendType(const std::string &at1, const std::string &at2,
142 >                                         const std::string &at3){
143      std::vector<std::string> keys;
144      keys.push_back(at1);
145      keys.push_back(at2);    
146      keys.push_back(at3);    
147      return bendTypeCont_.find(keys);
148 < }
148 >  }
149  
150 < TorsionType* ForceField::getExactTorsionType(const std::string &at1, const std::string &at2,
151 <                                  const std::string &at3, const std::string &at4){
150 >  TorsionType* ForceField::getExactTorsionType(const std::string &at1, const std::string &at2,
151 >                                               const std::string &at3, const std::string &at4){
152      std::vector<std::string> keys;
153      keys.push_back(at1);
154      keys.push_back(at2);    
155      keys.push_back(at3);    
156      keys.push_back(at4);  
157      return torsionTypeCont_.find(keys);
158 < }
159 < bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
158 >  }
159 >  bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
160      std::vector<std::string> keys;
161      keys.push_back(at);
162      return atomTypeCont_.add(keys, atomType);
163 < }
163 >  }
164  
165 < bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
165 >  bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
166      std::vector<std::string> keys;
167      keys.push_back(at1);
168      keys.push_back(at2);    
169      return bondTypeCont_.add(keys, bondType);
170  
171 < }
171 >  }
172  
173 < bool ForceField::addBendType(const std::string &at1, const std::string &at2,
174 <                        const std::string &at3, BendType* bendType) {
173 >  bool ForceField::addBendType(const std::string &at1, const std::string &at2,
174 >                               const std::string &at3, BendType* bendType) {
175      std::vector<std::string> keys;
176      keys.push_back(at1);
177      keys.push_back(at2);    
178      keys.push_back(at3);    
179      return bendTypeCont_.add(keys, bendType);
180 < }
180 >  }
181  
182 < bool ForceField::addTorsionType(const std::string &at1, const std::string &at2,
183 <                              const std::string &at3, const std::string &at4, TorsionType* torsionType) {
182 >  bool ForceField::addTorsionType(const std::string &at1, const std::string &at2,
183 >                                  const std::string &at3, const std::string &at4, TorsionType* torsionType) {
184      std::vector<std::string> keys;
185      keys.push_back(at1);
186      keys.push_back(at2);    
187      keys.push_back(at3);    
188      keys.push_back(at4);    
189      return torsionTypeCont_.add(keys, torsionType);
190 < }
190 >  }
191  
192 < double ForceField::getRcutFromAtomType(AtomType* at) {
192 >  double ForceField::getRcutFromAtomType(AtomType* at) {
193      /**@todo */
194      GenericData* data;
195      double rcut = 0.0;
196  
197      if (at->isLennardJones()) {
198 <        data = at->getPropertyByName("LennardJones");
199 <        if (data != NULL) {
200 <            LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
198 >      data = at->getPropertyByName("LennardJones");
199 >      if (data != NULL) {
200 >        LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
201  
202 <            if (ljData != NULL) {
203 <                LJParam ljParam = ljData->getData();
202 >        if (ljData != NULL) {
203 >          LJParam ljParam = ljData->getData();
204  
205 <                //by default use 2.5*sigma as cutoff radius
206 <                rcut = 2.5 * ljParam.sigma;
205 >          //by default use 2.5*sigma as cutoff radius
206 >          rcut = 2.5 * ljParam.sigma;
207                  
208 <            } else {
209 <                    sprintf( painCave.errMsg,
210 <                           "Can not cast GenericData to LJParam\n");
211 <                    painCave.severity = OOPSE_ERROR;
212 <                    painCave.isFatal = 1;
213 <                    simError();          
214 <            }            
215 <        } else {
216 <            sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n");
217 <            painCave.severity = OOPSE_ERROR;
218 <            painCave.isFatal = 1;
219 <            simError();          
220 <        }
208 >        } else {
209 >          sprintf( painCave.errMsg,
210 >                   "Can not cast GenericData to LJParam\n");
211 >          painCave.severity = OOPSE_ERROR;
212 >          painCave.isFatal = 1;
213 >          simError();          
214 >        }            
215 >      } else {
216 >        sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n");
217 >        painCave.severity = OOPSE_ERROR;
218 >        painCave.isFatal = 1;
219 >        simError();          
220 >      }
221      }
222  
223      return rcut;    
224 < }
224 >  }
225  
226  
227 < ifstrstream* ForceField::openForceFieldFile(const std::string& filename) {
227 >  ifstrstream* ForceField::openForceFieldFile(const std::string& filename) {
228      std::string forceFieldFilename(filename);
229      ifstrstream* ffStream = new ifstrstream();
230      
# Line 223 | Line 232 | ifstrstream* ForceField::openForceFieldFile(const std:
232      ffStream->open(forceFieldFilename.c_str());
233      if(!ffStream->is_open()){
234  
235 <        forceFieldFilename = ffPath_ + "/" + forceFieldFilename;
236 <        ffStream->open( forceFieldFilename.c_str() );
235 >      forceFieldFilename = ffPath_ + "/" + forceFieldFilename;
236 >      ffStream->open( forceFieldFilename.c_str() );
237  
238 <        //if current directory does not contain the force field file,
239 <        //try to open it in the path        
240 <        if(!ffStream->is_open()){
238 >      //if current directory does not contain the force field file,
239 >      //try to open it in the path        
240 >      if(!ffStream->is_open()){
241  
242 <            sprintf( painCave.errMsg,
243 <               "Error opening the force field parameter file:\n"
244 <               "\t%s\n"
245 <               "\tHave you tried setting the FORCE_PARAM_PATH environment "
246 <               "variable?\n",
247 <               forceFieldFilename.c_str() );
248 <            painCave.severity = OOPSE_ERROR;
249 <            painCave.isFatal = 1;
250 <            simError();
251 <        }
242 >        sprintf( painCave.errMsg,
243 >                 "Error opening the force field parameter file:\n"
244 >                 "\t%s\n"
245 >                 "\tHave you tried setting the FORCE_PARAM_PATH environment "
246 >                 "variable?\n",
247 >                 forceFieldFilename.c_str() );
248 >        painCave.severity = OOPSE_ERROR;
249 >        painCave.isFatal = 1;
250 >        simError();
251 >      }
252      }  
253  
254      return ffStream;
255  
256 < }
256 >  }
257  
258 +  void ForceField::setFortranForceOptions(){
259 +    ForceOptions theseFortranOptions;
260 +    forceFieldOptions_.makeFortranOptions(theseFortranOptions);
261 +    setfForceOptions(&theseFortranOptions);
262 +  }
263   } //end namespace oopse

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