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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 2214 by chrisfen, Wed Apr 27 20:14:03 2005 UTC vs.
Revision 2427 by chuckv, Mon Nov 14 21:29:36 2005 UTC

# Line 51 | Line 51 | namespace oopse {
51   #include "UseTheForce/DarkSide/lj_interface.h"
52   #include "UseTheForce/DarkSide/eam_interface.h"
53   #include "UseTheForce/DarkSide/electrostatic_interface.h"
54 + #include "UseTheForce/DarkSide/suttonchen_interface.h"
55   namespace oopse {
56    AtomType::AtomType(){
57      
# Line 68 | Line 69 | namespace oopse {
69      atp.is_SplitDipole = 0;
70      atp.is_Quadrupole = 0;
71      atp.is_Sticky = 0;
72 +    atp.is_StickyPower = 0;
73      atp.is_GayBerne = 0;
74      atp.is_EAM = 0;
75      atp.is_Shape = 0;
76      atp.is_FLARB = 0;  
77 +    atp.is_SC = 0;
78 +    atp.is_MEAM = 0;
79    }
80      
81    void AtomType::makeFortranAtomType() {
# Line 123 | Line 127 | namespace oopse {
127          if (ljData != NULL) {
128            LJParam ljParam = ljData->getData();
129                  
130 <          newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &ljParam.soft_pot, &isError);
130 >          newLJtype(&atp.ident, &ljParam.sigma, &ljParam.epsilon, &ljParam.soft_pot,
131 >              &isError);
132  
133            if (isError != 0) {
134              sprintf( painCave.errMsg,
# Line 200 | Line 205 | namespace oopse {
205            EAMParam eamParam = eamData->getData();
206                  
207  
208 <          newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, &eamParam.drho,  &eamParam.nr, &eamParam.dr, &eamParam.rcut,
209 <                     &eamParam.rvals[0], &eamParam.rhovals[0], &eamParam.Frhovals[0], &atp.ident, &isError );
208 >          newEAMtype(&eamParam.latticeConstant, &eamParam.nrho, &eamParam.drho,  
209 >               &eamParam.nr, &eamParam.dr, &eamParam.rcut, &eamParam.rvals[0],
210 >               &eamParam.rhovals[0], &eamParam.Frhovals[0], &atp.ident,
211 >               &isError );
212  
213            if (isError != 0) {
214              sprintf( painCave.errMsg,
# Line 226 | Line 233 | namespace oopse {
233      }
234  
235      
236 +    if (isSC()) {
237 +      data = getPropertyByName("SC");
238 +      if (data != NULL) {
239 +        SCParamGenericData* SCData = dynamic_cast<SCParamGenericData*>(data);
240 +        
241 +        if (SCData != NULL) {
242 +          
243 +          SCParam scParam = SCData->getData();
244 +          
245 +          
246 +          newSCtype(&atp.ident, &scParam.c, &scParam.m,  
247 +                     &scParam.n, &scParam.alpha, &scParam.epsilon,
248 +                     &isError );
249 +          
250 +          if (isError != 0) {
251 +            sprintf( painCave.errMsg,
252 +                     "Fortran rejected newSCtype\n");
253 +            painCave.severity = OOPSE_ERROR;
254 +            painCave.isFatal = 1;
255 +            simError();          
256 +          }
257 +        } else {
258 +          sprintf( painCave.errMsg,
259 +                   "Can not cast GenericData to SCParam\n");
260 +          painCave.severity = OOPSE_ERROR;
261 +          painCave.isFatal = 1;
262 +          simError();          
263 +        }
264 +      } else {
265 +        sprintf( painCave.errMsg, "Can not find SC Parameters\n");
266 +        painCave.severity = OOPSE_ERROR;
267 +        painCave.isFatal = 1;
268 +        simError();          
269 +      }
270 +    }
271 +    
272 +      
273 +    
274    }
275  
276    void AtomType::addProperty(GenericData* genData) {

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