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root/group/trunk/OOPSE/libmdtools/NPTi.cpp
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Comparing trunk/OOPSE/libmdtools/NPTi.cpp (file contents):
Revision 837 by tim, Wed Oct 29 00:19:10 2003 UTC vs.
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC

# Line 33 | Line 33 | template<typename T> NPTi<T>::NPTi ( SimInfo *theInfo,
33    eta = 0.0;
34    oldEta = 0.0;
35  
36 <  // retrieve eta from simInfo if
37 <  data = info->getProperty(ETAVALUE_ID);
38 <  if(data){
39 <    etaValue = dynamic_cast<DoubleArrayData*>(data);
40 <
41 <    if(etaValue){
42 <      etaArray = etaValue->getData();
43 <      eta = etaArray[0];
44 <      oldEta = eta;
36 >  if( theInfo->useInitXSstate ){
37 >    // retrieve eta from simInfo if
38 >    data = info->getProperty(ETAVALUE_ID);
39 >    if(data){
40 >      etaValue = dynamic_cast<DoubleArrayData*>(data);
41 >      
42 >      if(etaValue){
43 >        etaArray = etaValue->getData();
44 >        eta = etaArray[0];
45 >        oldEta = eta;
46 >      }
47      }
48    }
47
49   }
50  
51   template<typename T> NPTi<T>::~NPTi() {
# Line 158 | Line 159 | template<typename T> string NPTi<T>::getAdditionalPara
159    const int BUFFERSIZE = 2000; // size of the read buffer
160    char buffer[BUFFERSIZE];
161  
162 <  sprintf(buffer,"\t%g\t%g;", chi, integralOfChidt);
162 >  sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt);
163    parameters += buffer;
164  
165 <  sprintf(buffer,"\t%g\t0\t0;", eta);
165 >  sprintf(buffer,"\t%G\t0\t0;", eta);
166    parameters += buffer;
167  
168 <  sprintf(buffer,"\t0\t%g\t0;", eta);
168 >  sprintf(buffer,"\t0\t%G\t0;", eta);
169    parameters += buffer;
170  
171 <  sprintf(buffer,"\t0\t0\t%g;", eta);
171 >  sprintf(buffer,"\t0\t0\t%G;", eta);
172    parameters += buffer;
173  
174    return parameters;

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