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root/OpenMD/branches/development/src/nonbonded/EAM.cpp
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Comparing branches/development/src/nonbonded/EAM.cpp (file contents):
Revision 1481 by gezelter, Mon Jul 26 21:55:18 2010 UTC vs.
Revision 1482 by gezelter, Tue Jul 27 14:55:15 2010 UTC

# Line 111 | Line 111 | namespace OpenMD {
111      RealType dr = eamParam.dr;
112      vector<RealType> rvals;
113      
114 <    for (int i = 0; i < nr; i++) rvals.push_back(i * dr);
114 >    for (int i = 0; i < nr; i++) rvals.push_back(RealType(i) * dr);
115        
116      CubicSpline* cs = new CubicSpline();
117      cs->addPoints(rvals, eamParam.Z);
# Line 129 | Line 129 | namespace OpenMD {
129      RealType dr = eamParam.dr;
130      vector<RealType> rvals;
131      
132 <    for (int i = 0; i < nr; i++) rvals.push_back(i * dr);
132 >    for (int i = 0; i < nr; i++) rvals.push_back(RealType(i) * dr);
133        
134      CubicSpline* cs = new CubicSpline();
135      cs->addPoints(rvals, eamParam.rho);
# Line 144 | Line 144 | namespace OpenMD {
144      vector<RealType> scaledF;
145      
146      for (int i = 0; i < nrho; i++) {
147 <      rhovals.push_back(i * drho);
147 >      rhovals.push_back(RealType(i) * drho);
148        scaledF.push_back( eamParam.F[i] * 23.06054 );
149      }
150        
151      CubicSpline* cs = new CubicSpline();
152 <    cs->addPoints(rhovals, eamParam.F);
152 >    cs->addPoints(rhovals, scaledF);
153      return cs;
154    }
155    

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