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root/group/trunk/OOPSE-4/src/types/AtomType.cpp
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Comparing trunk/OOPSE-4/src/types/AtomType.cpp (file contents):
Revision 2211 by chrisfen, Thu Apr 21 14:12:19 2005 UTC vs.
Revision 2220 by chrisfen, Thu May 5 14:47:35 2005 UTC

# Line 68 | Line 68 | namespace oopse {
68      atp.is_SplitDipole = 0;
69      atp.is_Quadrupole = 0;
70      atp.is_Sticky = 0;
71 +    atp.is_StickyPower = 0;
72      atp.is_GayBerne = 0;
73      atp.is_EAM = 0;
74      atp.is_Shape = 0;
# Line 98 | Line 99 | namespace oopse {
99  
100      status = 0;
101      
101 –    
102 –    std::cout << "Calling makeAtype with atp.ident = " << atp.ident << "\n";
103 –
102      makeAtype(&atp, &status);  
103      
104      if (status != 0) {
# Line 126 | Line 124 | namespace oopse {
124          if (ljData != NULL) {
125            LJParam ljParam = ljData->getData();
126                  
127 <          newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &ljParam.soft_pot, &isError);
127 >          newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &ljParam.soft_pot,
128 >              &isError);
129  
130            if (isError != 0) {
131              sprintf( painCave.errMsg,
# Line 203 | Line 202 | namespace oopse {
202            EAMParam eamParam = eamData->getData();
203                  
204  
205 <          newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, &eamParam.drho,  &eamParam.nr, &eamParam.dr, &eamParam.rcut,
206 <                     &eamParam.rvals[0], &eamParam.rhovals[0], &eamParam.Frhovals[0], &atp.ident, &isError );
205 >          newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, &eamParam.drho,  
206 >               &eamParam.nr, &eamParam.dr, &eamParam.rcut, &eamParam.rvals[0],
207 >               &eamParam.rhovals[0], &eamParam.Frhovals[0], &atp.ident,
208 >               &isError );
209  
210            if (isError != 0) {
211              sprintf( painCave.errMsg,

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