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Comparing branches/new_design/OOPSE-2.0/src/brains/SimInfo.cpp (file contents):
Revision 1710 by tim, Thu Nov 4 19:48:22 2004 UTC vs.
Revision 1719 by tim, Fri Nov 5 23:38:27 2004 UTC

# Line 197 | Line 197 | void SimInfo::calcNDFTrans() {
197  
198   }
199  
200 + void SimInfo::addExcludePairs(Molecule* mol) {
201 +    std::vector<Bond*>::iterator bondIter;
202 +    std::vector<Bend*>::iterator bendIter;
203 +    std::vector<Torsion*>::iterator torsionIter;
204 +    Bond* bond;
205 +    Bend* bend;
206 +    Torsion* torsion;
207 +    int a;
208 +    int b;
209 +    int c;
210 +    int d;
211 +    
212 +    for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
213 +        a = bond->getAtomA()->getGlobalIndex();
214 +        b = bond->getAtomB()->getGlobalIndex();        
215 +        exclude_.addPair(a, b);
216 +    }
217  
218 +    for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
219 +        a = bend->getAtomA()->getGlobalIndex();
220 +        b = bend->getAtomB()->getGlobalIndex();        
221 +        c = bend->getAtomC()->getGlobalIndex();
222 +
223 +        exclude_.addPair(a, b);
224 +        exclude_.addPair(a, c);
225 +        exclude_.addPair(b, c);        
226 +    }
227 +
228 +    for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextBond(torsionIter)) {
229 +        a = torsion->getAtomA()->getGlobalIndex();
230 +        b = torsion->getAtomB()->getGlobalIndex();        
231 +        c = torsion->getAtomC()->getGlobalIndex();        
232 +        d = torsion->getAtomD()->getGlobalIndex();        
233 +
234 +        exclude_.addPair(a, b);
235 +        exclude_.addPair(a, c);
236 +        exclude_.addPair(a, d);
237 +        exclude_.addPair(b, c);
238 +        exclude_.addPair(b, d);
239 +        exclude_.addPair(c, d);        
240 +    }
241 +
242 +    
243 + }
244 +
245 + void SimInfo::removeExcludePairs(Molecule* mol) {
246 +    std::vector<Bond*>::iterator bondIter;
247 +    std::vector<Bend*>::iterator bendIter;
248 +    std::vector<Torsion*>::iterator torsionIter;
249 +    Bond* bond;
250 +    Bend* bend;
251 +    Torsion* torsion;
252 +    int a;
253 +    int b;
254 +    int c;
255 +    int d;
256 +    
257 +    for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
258 +        a = bond->getAtomA()->getGlobalIndex();
259 +        b = bond->getAtomB()->getGlobalIndex();        
260 +        exclude_.removePair(a, b);
261 +    }
262 +
263 +    for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
264 +        a = bend->getAtomA()->getGlobalIndex();
265 +        b = bend->getAtomB()->getGlobalIndex();        
266 +        c = bend->getAtomC()->getGlobalIndex();
267 +
268 +        exclude_.removePair(a, b);
269 +        exclude_.removePair(a, c);
270 +        exclude_.removePair(b, c);        
271 +    }
272 +
273 +    for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextBond(torsionIter)) {
274 +        a = torsion->getAtomA()->getGlobalIndex();
275 +        b = torsion->getAtomB()->getGlobalIndex();        
276 +        c = torsion->getAtomC()->getGlobalIndex();        
277 +        d = torsion->getAtomD()->getGlobalIndex();        
278 +
279 +        exclude_.removePair(a, b);
280 +        exclude_.removePair(a, c);
281 +        exclude_.removePair(a, d);
282 +        exclude_.removePair(b, c);
283 +        exclude_.removePair(b, d);
284 +        exclude_.removePair(c, d);        
285 +    }
286 +
287 + }
288 +
289 +
290   }//end namespace oopse

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