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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 690 by mmeineke, Tue Aug 12 21:44:06 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 1408 | Line 1433 | int TPE::parseAtom( char *lineBuffer, int lineNum, ato
1433   }
1434  
1435  
1436 < int TPE::parseAtom( char *lineBuffer, int lineNum, atomStruct &info ){
1436 > int DUFF_NS::parseAtom( char *lineBuffer, int lineNum, atomStruct &info ){
1437  
1438    char* the_token;
1439    
# Line 1494 | Line 1519 | int TPE::parseAtom( char *lineBuffer, int lineNum, ato
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    }
1571    else return 0;
1572   }
1573  
1574 < int TPE::parseBond( char *lineBuffer, int lineNum, bondStruct &info ){
1574 > int DUFF_NS::parseBond( char *lineBuffer, int lineNum, bondStruct &info ){
1575  
1576    char* the_token;
1577    char bondType[30];
# Line 1541 | Line 1610 | int TPE::parseBond( char *lineBuffer, int lineNum, bon
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;
# Line 1579 | Line 1650 | int TPE::parseBend( char *lineBuffer, int lineNum, ben
1650   }
1651  
1652  
1653 < int TPE::parseBend( char *lineBuffer, int lineNum, bendStruct &info ){
1653 > int DUFF_NS::parseBend( char *lineBuffer, int lineNum, bendStruct &info ){
1654  
1655    char* the_token;
1656    
# Line 1667 | Line 1738 | int TPE::parseTorsion( char *lineBuffer, int lineNum,
1738    else return 0;
1739   }
1740  
1741 < int TPE::parseTorsion( char *lineBuffer, int lineNum, torsionStruct &info ){
1741 > int DUFF_NS::parseTorsion( char *lineBuffer, int lineNum, torsionStruct &info ){
1742    
1743    char*  the_token;
1744  

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