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root/OpenMD/trunk/src/applications/staticProps/NitrileFrequencyMap.cpp
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Comparing trunk/src/applications/staticProps/NitrileFrequencyMap.cpp (file contents):
Revision 2026 by gezelter, Wed Oct 22 12:23:59 2014 UTC vs.
Revision 2071 by gezelter, Sat Mar 7 21:41:51 2015 UTC

# Line 54 | Line 54 | namespace OpenMD {
54                                             const std::string& filename,
55                                             const std::string& sele1,
56                                             int nbins)
57 <    : StaticAnalyser(info, filename), selectionScript1_(sele1),
58 <      evaluator1_(info), seleMan1_(info), nBins_(nbins), info_(info) {
57 >    : StaticAnalyser(info, filename), info_(info),
58 >      selectionScript1_(sele1), seleMan1_(info_), evaluator1_(info_),
59 >      nBins_(nbins) {
60      
61      setOutputName(getPrefix(filename) + ".freqs");
62      
# Line 162 | Line 163 | namespace OpenMD {
163      Atom* atom2;
164      StuntDouble* sd1;
165      int ii, sdID, molID, sdID2;
166 <    RealType li;
166 >    RealType li(0.0);
167      RealType sPot, s1, s2;
168      RealType freqShift;
169      std::string name;
# Line 226 | Line 227 | namespace OpenMD {
227  
228          sPot = sd1->getSitePotential();
229          
230 <        // Subtract out the contribution from every other site on this molecule:
230 >        // Subtract out the contribution from every other site on this
231 >        // molecule:
232          for(atom2 = mol->beginAtom(ai2); atom2 != NULL;
233              atom2 = mol->nextAtom(ai2)) {  
234  

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