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root/group/trunk/OOPSE/libmdtools/DUFF.cpp
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Comparing trunk/OOPSE/libmdtools/DUFF.cpp (file contents):
Revision 564 by mmeineke, Tue Jun 24 19:57:54 2003 UTC vs.
Revision 707 by mmeineke, Wed Aug 20 19:42:31 2003 UTC

# Line 22 | Line 22 | namespace TPE {  // restrict the access of the folowin
22   #define HARMONIC_BOND 1
23  
24  
25 < namespace TPE {  // restrict the access of the folowing to this file only.
25 > namespace DUFF_NS {  // restrict the access of the folowing to this file only.
26  
27  
28    // Declare the structures that will be passed by MPI
# Line 35 | Line 35 | namespace TPE {  // restrict the access of the folowin
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 TPE {  // restrict the access of the folowin
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 TPE {  // restrict the access of the folowin
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 TPE {  // restrict the access of the folowin
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 420 | Line 440 | using namespace TPE;
440  
441   } // namespace
442  
443 < using namespace TPE;
443 > using namespace DUFF_NS;
444  
445  
446   //****************************************************************
# 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    
790    
# Line 773 | Line 794 | void DUFF::readParams( void ){
794      if(currentAtomType->isDipole) entry_plug->useDipole = 1;
795      if(currentAtomType->isSSD) {
796        entry_plug->useSticky = 1;
797 <      set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0));
797 >      set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0),
798 >                         &(currentAtomType->v0p),
799 >                         &(currentAtomType->rl), &(currentAtomType->ru),
800 >                         &(currentAtomType->rlp), &(currentAtomType->rup));
801      }
802  
803      if( currentAtomType->name[0] != '\0' ){
# Line 783 | Line 807 | void DUFF::readParams( void ){
807                   &(currentAtomType->isSSD),
808                   &(currentAtomType->isDipole),
809                   &isGB,
810 +                 &isEAM,
811                   &(currentAtomType->epslon),
812                   &(currentAtomType->sigma),
813                   &(currentAtomType->dipole),
# Line 1285 | Line 1310 | void DUFF::initializeBends( int nBends, Bend** bendArr
1310          }
1311          
1312          gBend = new GhostBend( *the_atoms[a],
1313 <                               *the_atoms[b] );                        
1313 >                               *the_atoms[b]);
1314 >                                                                      
1315          gBend->setConstants( currentBendType->k1,
1316                               currentBendType->k2,
1317                               currentBendType->k3,
# Line 1301 | Line 1327 | void DUFF::initializeBends( int nBends, Bend** bendArr
1327                               currentBendType->k3,
1328                               currentBendType->t0 );
1329          bendArray[i] = qBend;
1330 <      }
1330 >      }      
1331      }
1332    }
1333   }
# Line 1408 | Line 1434 | int TPE::parseAtom( char *lineBuffer, int lineNum, ato
1434   }
1435  
1436  
1437 < int TPE::parseAtom( char *lineBuffer, int lineNum, atomStruct &info ){
1437 > int DUFF_NS::parseAtom( char *lineBuffer, int lineNum, atomStruct &info ){
1438  
1439    char* the_token;
1440    
# Line 1494 | Line 1520 | int TPE::parseAtom( char *lineBuffer, int lineNum, ato
1520        }
1521        
1522        info.v0 = atof( the_token );
1523 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1524 +        sprintf( painCave.errMsg,
1525 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1526 +        painCave.isFatal = 1;
1527 +        simError();
1528 +      }
1529 +      
1530 +      info.v0p = atof( the_token );
1531 +
1532 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1533 +        sprintf( painCave.errMsg,
1534 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1535 +        painCave.isFatal = 1;
1536 +        simError();
1537 +      }
1538 +      
1539 +      info.rl = atof( the_token );
1540 +
1541 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1542 +        sprintf( painCave.errMsg,
1543 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1544 +        painCave.isFatal = 1;
1545 +        simError();
1546 +      }
1547 +      
1548 +      info.ru = atof( the_token );
1549 +
1550 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1551 +        sprintf( painCave.errMsg,
1552 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1553 +        painCave.isFatal = 1;
1554 +        simError();
1555 +      }
1556 +      
1557 +      info.rlp = atof( the_token );
1558 +
1559 +      if( ( the_token = strtok( NULL, " \n\t,;" ) ) == NULL ){
1560 +        sprintf( painCave.errMsg,
1561 +                 "Error parseing AtomTypes: line %d\n", lineNum );
1562 +        painCave.isFatal = 1;
1563 +        simError();
1564 +      }
1565 +      
1566 +      info.rup = atof( the_token );
1567      }
1568 <    else info.v0 = info.w0 = 0.0;
1568 >    else info.v0 = info.w0 = info.v0p = info.rl = info.ru = info.rlp = info.rup = 0.0;
1569  
1570      return 1;
1571    }
1572    else return 0;
1573   }
1574  
1575 < int TPE::parseBond( char *lineBuffer, int lineNum, bondStruct &info ){
1575 > int DUFF_NS::parseBond( char *lineBuffer, int lineNum, bondStruct &info ){
1576  
1577    char* the_token;
1578    char bondType[30];
# Line 1541 | Line 1611 | int TPE::parseBond( char *lineBuffer, int lineNum, bon
1611        }
1612        
1613        info.d0 = atof( the_token );
1614 +      
1615 +      info.k0=0.0;
1616      }
1617      else if( !strcmp( bondType, "harmonic" ) ){
1618        info.type = HARMONIC_BOND;
# Line 1579 | Line 1651 | int TPE::parseBend( char *lineBuffer, int lineNum, ben
1651   }
1652  
1653  
1654 < int TPE::parseBend( char *lineBuffer, int lineNum, bendStruct &info ){
1654 > int DUFF_NS::parseBend( char *lineBuffer, int lineNum, bendStruct &info ){
1655  
1656    char* the_token;
1657    
# Line 1667 | Line 1739 | int TPE::parseTorsion( char *lineBuffer, int lineNum,
1739    else return 0;
1740   }
1741  
1742 < int TPE::parseTorsion( char *lineBuffer, int lineNum, torsionStruct &info ){
1742 > int DUFF_NS::parseTorsion( char *lineBuffer, int lineNum, torsionStruct &info ){
1743    
1744    char*  the_token;
1745  

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