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root/group/trunk/OOPSE-3.0/src/types/DirectionalAtomType.cpp
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Comparing trunk/OOPSE-3.0/src/types/DirectionalAtomType.cpp (file contents):
Revision 2097 by tim, Wed Mar 9 17:30:29 2005 UTC vs.
Revision 2228 by chuckv, Tue May 17 04:20:09 2005 UTC

# Line 42 | Line 42
42   #include "types/DirectionalAtomType.hpp"
43   #include "UseTheForce/DarkSide/electrostatic_interface.h"
44   #include "UseTheForce/DarkSide/sticky_interface.h"
45 + #include "UseTheForce/DarkSide/gb_interface.h"
46   #include "utils/simError.h"
47   namespace oopse {
48  
# Line 160 | Line 161 | namespace oopse {
161      }
162      
163      //setup sticky atom type in fortran side
164 <    if (isSticky()) {
164 >      if (isSticky() || isStickyPower()) {
165        data = getPropertyByName("Sticky");
166        if (data != NULL) {
167          StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data);
# Line 168 | Line 169 | namespace oopse {
169          if (stickyData != NULL) {
170            StickyParam stickyParam = stickyData->getData();
171  
172 <          newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl,
173 <                        &stickyParam.ru, &stickyParam.rlp, &stickyParam.rup, &isError);
172 >           newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0,
173 >                        &stickyParam.v0p, &stickyParam.rl, &stickyParam.ru,
174 >                        &stickyParam.rlp, &stickyParam.rup, &isError);
175            if (isError != 0) {
176              sprintf( painCave.errMsg,
177                       "Fortran rejected newLJtype\n");
# Line 194 | Line 196 | namespace oopse {
196      }
197  
198      //setup GayBerne type in fortran side
199 +      if (isGayBerne()) {
200 +        data = getPropertyByName("GayBerne");
201 +        if (data != NULL) {
202 +            GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data);
203  
204 <  }
204 >            if (gayBerneData != NULL) {
205 >                GayBerneParam gayBerneParam = gayBerneData->getData();
206  
207 +                /**@todo change fortran interface */
208 +                //makeGayBerneType(&atp.ident, &gayBerneParam.w0, &gayBerneParam.v0, &gayBerneParam.v0p, &gayBerneParam.rl,
209 +                //    &gayBerneParam.ru, &gayBerneParam.rlp, &gayBerneParam.rup);
210 +                newGayBerneType(&gayBerneParam.GB_sigma, &gayBerneParam.GB_12b_ratio, &gayBerneParam.GB_eps,
211 +                                &gayBerneParam.GB_eps_ratio, &gayBerneParam.GB_mu, &gayBerneParam.GB_nu);
212 +                if (isError != 0) {
213 +                    sprintf( painCave.errMsg,
214 +                           "Fortran rejected newGayBernetype\n");
215 +                    painCave.severity = OOPSE_ERROR;
216 +                    painCave.isFatal = 1;
217 +                    simError();          
218 +                }
219 +                
220 +            }
221 +            
222 +            else {
223 +                    sprintf( painCave.errMsg,
224 +                           "Can not cast GenericData to GayBerneParam\n");
225 +                    painCave.severity = OOPSE_ERROR;
226 +                    painCave.isFatal = 1;
227 +                    simError();          
228 +            }            
229 +        }
230 +        else {
231 +          sprintf( painCave.errMsg, "Can not find Parameters for GayBerne\n");
232 +          painCave.severity = OOPSE_ERROR;
233 +          painCave.isFatal = 1;
234 +          simError();          
235 +        }
236 +    }
237 + }
238 +
239  
240 +
241   } //end namespace oopse

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