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root/group/branches/new-templateless/OOPSE/libmdtools/NPTf.cpp
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Comparing branches/new-templateless/OOPSE/libmdtools/NPTf.cpp (file contents):
Revision 850 by mmeineke, Mon Nov 3 22:07:17 2003 UTC vs.
Revision 851 by mmeineke, Wed Nov 5 19:18:17 2003 UTC

# Line 1 | Line 1
1   #include <stdlib.h>
2   #include <math.h>
3 + #include <string.h>
4  
5   #include "Atom.hpp"
6   #include "SRI.hpp"
# Line 140 | Line 141 | void NPTf::getVelScaleB(double sc[3], int index ){
141    double myVel[3];
142    double vScale[3][3];
143  
144 + //   std::cerr << "velScaleB chi = " << chi << "\n";
145 +
146    for (i = 0; i < 3; i++ ) {
147      for (j = 0; j < 3; j++ ) {
148        vScale[i][j] = eta[i][j];
# Line 153 | Line 156 | void NPTf::getVelScaleB(double sc[3], int index ){
156    for (j = 0; j < 3; j++)
157      myVel[j] = oldVel[3*index + j];
158  
159 + //   std::cerr << "velScaleB = \n"
160 + //          << "[ " << vScale[0][0] << " , " << vScale[0][1] << " , " << vScale[0][2] << "]\n"
161 + //          << "[ " << vScale[1][0] << " , " << vScale[1][1] << " , " << vScale[1][2] << "]\n"
162 + //          << "[ " << vScale[2][0] << " , " << vScale[2][1] << " , " << vScale[2][2] << "]\n\n";
163 +
164 +
165 + //  std::cerr << "myVel " << index << " in => "
166 + //          << myVel[0] << ", " << myVel[1] << ", " << myVel[2] << "\n";
167 +
168    info->matVecMul3( vScale, myVel, sc );
169 +
170 + //  std::cerr << "sc " << index << " out => "
171 + //          << sc[0] << ", " << sc[1] << ", " << sc[2] << "\n";
172   }
173  
174   void NPTf::getPosScale(double pos[3], double COM[3],
# Line 298 | Line 313 | double NPTf::getConservedQuantity(void){
313  
314   }
315  
316 < string NPTf::getAdditionalParameters(void){
302 <  string parameters;
303 <  const int BUFFERSIZE = 2000; // size of the read buffer
304 <  char buffer[BUFFERSIZE];
316 > char* NPTf::getAdditionalParameters(void){
317  
318 <  sprintf(buffer,"\t%lf\t%lf;", chi, integralOfChidt);
319 <  parameters += buffer;
318 >  sprintf(addParamBuffer,
319 >          "\t%G\t%G;"
320 >          "\t%G\t%G\t%G;"
321 >          "\t%G\t%G\t%G;"
322 >          "\t%G\t%G\t%G;",
323 >          chi, integralOfChidt,
324 >          eta[0][0], eta[0][1], eta[0][2],
325 >          eta[1][0], eta[1][1], eta[1][2],
326 >          eta[2][0], eta[2][1], eta[2][2]
327 >          );
328  
329 <  for(int i = 0; i < 3; i++){
310 <    sprintf(buffer,"\t%lf\t%lf\t%lf;", eta[3*i], eta[3*i+1], eta[3*i+2]);
311 <    parameters += buffer;
312 <  }
313 <
314 <  return parameters;
315 <
329 >  return addParamBuffer;
330   }

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