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root/OpenMD/trunk/src/applications/randomBuilder/randomBuilder.cpp
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Comparing trunk/src/applications/randomBuilder/randomBuilder.cpp (file contents):
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

# Line 168 | Line 168 | int main(int argc, char *argv []) {
168    std::vector<RealType> molFractions;
169    std::vector<RealType> molecularMasses;
170    std::vector<int> nMol;
171 <  int nComponents = components.size();
172 <
171 >  std::size_t nComponents = components.size();
172 >  
173    if (nComponents == 1) {
174      molFractions.push_back(1.0);    
175    } else {
176      if (args_info.molFraction_given == nComponents) {
177 <      for (int i = 0; i < nComponents; i++) {
177 >      for (std::size_t i = 0; i < nComponents; i++) {
178          molFractions.push_back(args_info.molFraction_arg[i]);
179        }
180      } else if (args_info.molFraction_given == nComponents-1) {
181        RealType remainingFraction = 1.0;
182 <      for (int i = 0; i < nComponents-1; i++) {
182 >      for (std::size_t i = 0; i < nComponents-1; i++) {
183          molFractions.push_back(args_info.molFraction_arg[i]);
184          remainingFraction -= molFractions[i];
185        }
# Line 196 | Line 196 | int main(int argc, char *argv []) {
196    
197    RealType totalFraction = 0.0;
198  
199 <  for (int i = 0; i < nComponents; i++) {
199 >  for (std::size_t i = 0; i < nComponents; i++) {
200      if (molFractions.at(i) < 0.0) {
201        sprintf(painCave.errMsg, "One of the requested molFractions was"
202                " less than zero!");
# Line 218 | Line 218 | int main(int argc, char *argv []) {
218    }
219  
220    int remaining = nSites;
221 <  for (int i=0; i < nComponents-1; i++) {    
221 >  for (std::size_t i=0; i < nComponents-1; i++) {    
222      nMol.push_back(int((RealType)nSites * molFractions.at(i)));
223      remaining -= nMol.at(i);
224    }
# Line 228 | Line 228 | int main(int argc, char *argv []) {
228  
229    int totalMolecules = 0;
230    RealType totalMass = 0.0;
231 <  for (int i=0; i < nComponents; i++) {
231 >  for (std::size_t i=0; i < nComponents; i++) {
232      molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites;
233      totalMolecules += nMol.at(i);
234      molecularMasses.push_back(MoLocator::getMolMass(oldInfo->getMoleculeStamp(i),
# Line 314 | Line 314 | int main(int argc, char *argv []) {
314    // Randomize a vector of ints:
315  
316    vector<int> ids;
317 <  for (unsigned int i = 0; i < sites.size(); i++) ids.push_back(i);
317 >  for (std::size_t i = 0; i < sites.size(); i++) ids.push_back(i);
318    std::random_shuffle(ids.begin(), ids.end());
319  
320    Molecule* mol;
321    int l = 0;
322 <  for (int i = 0; i < nComponents; i++){
322 >  for (std::size_t i = 0; i < nComponents; i++){
323      locator = new MoLocator(newInfo->getMoleculeStamp(i),
324                              newInfo->getForceField());
325      for (int n = 0; n < nMol.at(i); n++) {
# Line 348 | Line 348 | int main(int argc, char *argv []) {
348    sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been "
349            "generated.\n", outputFileName.c_str());
350    painCave.isFatal = 0;
351 +  painCave.severity = OPENMD_INFO;
352    simError();
353    return 0;
354   }
# Line 367 | Line 368 | void createMdFile(const std::string&oldMdFileName,
368    
369    oldMdFile.getline(buffer, MAXLEN);
370  
371 <  unsigned int i = 0;
371 >  std::size_t i = 0;
372    while (!oldMdFile.eof()) {
373      
374      //correct molecule number

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