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root/group/branches/new_design/OOPSE-2.0/src/integrators/NPTi.cpp
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Comparing branches/new_design/OOPSE-2.0/src/integrators/NPTi.cpp (file contents):
Revision 1882 by tim, Tue Dec 7 23:08:14 2004 UTC vs.
Revision 1883 by tim, Mon Dec 13 22:30:27 2004 UTC

# Line 9 | Line 9 | static IntegratorBuilder<NPTi>* NPTiCreator = new Inte
9  
10   namespace oopse {
11  
12 – static IntegratorBuilder<NPTi>* NPTiCreator = new IntegratorBuilder<NPTi>("NPTi");
13 –
12   // Basic isotropic thermostating and barostating via the Melchionna
13   // modification of the Hoover algorithm:
14   //
# Line 142 | Line 140 | void NPTi::loadEta() {
140   void NPTi::loadEta() {
141      Mat3x3d etaMat = currentSnapshot_->getEta();
142      eta = etaMat(0,0);
143 <    if (fabs(etaMat(1,1) - eta) >= oopse::epsilon || fabs(etaMat(1,1) - eta) >= oopse::epsilon || !etaMat.isDiagonal()) {
144 <        sprintf( painCave.errMsg,
145 <                 "NPTi error: the diagonal elements of are eta matrix is not same or etaMat is not a diagonal matrix");
146 <        painCave.isFatal = 1;
147 <        simError();
148 <    }
143 >    //if (fabs(etaMat(1,1) - eta) >= oopse::epsilon || fabs(etaMat(1,1) - eta) >= oopse::epsilon || !etaMat.isDiagonal()) {
144 >    //    sprintf( painCave.errMsg,
145 >    //             "NPTi error: the diagonal elements of  eta matrix are not the same or etaMat is not a diagonal matrix");
146 >    //    painCave.isFatal = 1;
147 >    //    simError();
148 >    //}
149   }
150  
151   void NPTi::saveEta() {

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