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root/group/branches/no-template-branch/OOPSE/libmdtools/DUFF.cpp
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Comparing trunk/OOPSE/libmdtools/DUFF.cpp (file contents):
Revision 594 by mmeineke, Fri Jul 11 22:34:48 2003 UTC vs.
Revision 727 by tim, Wed Aug 27 16:16:01 2003 UTC

# Line 35 | Line 35 | namespace DUFF_NS {  // restrict the access of the fol
35      double dipole;
36      double w0;
37      double v0;
38 +    double v0p;
39 +    double rl;
40 +    double ru;
41 +    double rlp;
42 +    double rup;
43      int isSSD;
44      int isDipole;
45      int ident;
# Line 138 | Line 143 | namespace DUFF_NS {  // restrict the access of the fol
143          next->dipole   = info.dipole;
144          next->w0       = info.w0;
145          next->v0       = info.v0;
146 +        next->v0p      = info.v0p;
147 +        next->rl       = info.rl;
148 +        next->ru       = info.ru;
149 +        next->rlp      = info.rlp;
150 +        next->rup      = info.rup;
151          next->ident    = info.ident;
152        }
153      }
# Line 154 | Line 164 | namespace DUFF_NS {  // restrict the access of the fol
164        info.dipole   = dipole;
165        info.w0       = w0;
166        info.v0       = v0;
167 +      info.v0p      = v0p;
168 +      info.rl       = rl;
169 +      info.ru       = ru;
170 +      info.rlp      = rlp;
171 +      info.rup      = rup;
172        info.ident    = ident;
173        info.last     = 0;
174      }
# Line 170 | Line 185 | namespace DUFF_NS {  // restrict the access of the fol
185      double dipole;
186      double w0;
187      double v0;
188 +    double v0p;
189 +    double rl;
190 +    double ru;
191 +    double rlp;
192 +    double rup;
193      int ident;
194      LinkedAtomType* next;
195    };
# Line 456 | Line 476 | DUFF::DUFF(){
476    // Init the atomStruct mpi type
477  
478    atomStruct atomProto; // mpiPrototype
479 <  int atomBC[3] = {15,6,4};  // block counts
479 >  int atomBC[3] = {15,11,4};  // block counts
480    MPI_Aint atomDspls[3];           // displacements
481    MPI_Datatype atomMbrTypes[3];    // member mpi types
482  
# Line 764 | Line 784 | void DUFF::readParams( void ){
784    
785    int isGB = 0;
786    int isLJ = 1;
787 +  int isEAM =0;
788    double GB_dummy = 0.0;
789 <  
769 <  
789 >    
790    currentAtomType = headAtomType->next;;
791    while( currentAtomType != NULL ){
792      
793      if(currentAtomType->isDipole) entry_plug->useDipole = 1;
794      if(currentAtomType->isSSD) {
795        entry_plug->useSticky = 1;
796 <      set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0));
796 >      set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0),
797 >                         &(currentAtomType->v0p),
798 >                         &(currentAtomType->rl), &(currentAtomType->ru),
799 >                         &(currentAtomType->rlp), &(currentAtomType->rup));
800      }
801  
802      if( currentAtomType->name[0] != '\0' ){
# Line 783 | Line 806 | void DUFF::readParams( void ){
806                   &(currentAtomType->isSSD),
807                   &(currentAtomType->isDipole),
808                   &isGB,
809 +                 &isEAM,
810                   &(currentAtomType->epslon),
811                   &(currentAtomType->sigma),
812                   &(currentAtomType->dipole),
# Line 1285 | Line 1309 | void DUFF::initializeBends( int nBends, Bend** bendArr
1309          }
1310          
1311          gBend = new GhostBend( *the_atoms[a],
1312 <                               *the_atoms[b] );                        
1312 >                               *the_atoms[b]);
1313 >                                                                      
1314          gBend->setConstants( currentBendType->k1,
1315                               currentBendType->k2,
1316                               currentBendType->k3,
# Line 1301 | Line 1326 | void DUFF::initializeBends( int nBends, Bend** bendArr
1326                               currentBendType->k3,
1327                               currentBendType->t0 );
1328          bendArray[i] = qBend;
1329 <      }
1329 >      }      
1330      }
1331    }
1332   }
# Line 1494 | Line 1519 | int DUFF_NS::parseAtom( char *lineBuffer, int lineNum,
1519        }
1520        
1521        info.v0 = atof( the_token );
1522 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1523 +        sprintf( painCave.errMsg,
1524 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1525 +        painCave.isFatal = 1;
1526 +        simError();
1527 +      }
1528 +      
1529 +      info.v0p = atof( the_token );
1530 +
1531 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1532 +        sprintf( painCave.errMsg,
1533 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1534 +        painCave.isFatal = 1;
1535 +        simError();
1536 +      }
1537 +      
1538 +      info.rl = atof( the_token );
1539 +
1540 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1541 +        sprintf( painCave.errMsg,
1542 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1543 +        painCave.isFatal = 1;
1544 +        simError();
1545 +      }
1546 +      
1547 +      info.ru = atof( the_token );
1548 +
1549 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1550 +        sprintf( painCave.errMsg,
1551 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1552 +        painCave.isFatal = 1;
1553 +        simError();
1554 +      }
1555 +      
1556 +      info.rlp = atof( the_token );
1557 +
1558 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1559 +        sprintf( painCave.errMsg,
1560 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1561 +        painCave.isFatal = 1;
1562 +        simError();
1563 +      }
1564 +      
1565 +      info.rup = atof( the_token );
1566      }
1567 <    else info.v0 = info.w0 = 0.0;
1567 >    else info.v0 = info.w0 = info.v0p = info.rl = info.ru = info.rlp = info.rup = 0.0;
1568  
1569      return 1;
1570    }
# Line 1541 | Line 1610 | int DUFF_NS::parseBond( char *lineBuffer, int lineNum,
1610        }
1611        
1612        info.d0 = atof( the_token );
1613 +      
1614 +      info.k0=0.0;
1615      }
1616      else if( !strcmp( bondType, "harmonic" ) ){
1617        info.type = HARMONIC_BOND;

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