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root/group/trunk/OOPSE/libmdtools/DUFF.cpp
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Comparing trunk/OOPSE/libmdtools/DUFF.cpp (file contents):
Revision 690 by mmeineke, Tue Aug 12 21:44:06 2003 UTC vs.
Revision 941 by gezelter, Tue Jan 13 23:01:43 2004 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
2 < #include <cstdio>
3 < #include <cstring>
1 > #include <stdlib.h>
2 > #include <stdio.h>
3 > #include <string.h>
4  
5   #include <iostream>
6   using namespace std;
# Line 32 | Line 32 | namespace DUFF_NS {  // restrict the access of the fol
32      double mass;
33      double epslon;
34      double sigma;
35 +    double charge;
36      double dipole;
37      double w0;
38      double v0;
# Line 41 | Line 42 | namespace DUFF_NS {  // restrict the access of the fol
42      double rlp;
43      double rup;
44      int isSSD;
45 +    int isCharge;
46      int isDipole;
47      int ident;
48      int last;      //  0  -> default
# Line 454 | Line 456 | DUFF::DUFF(){
456    char* ffPath_env = "FORCE_PARAM_PATH";
457    char* ffPath;
458    char temp[200];
457 –  char errMsg[1000];
459  
460    headAtomType       = NULL;
461    currentAtomType    = NULL;
# Line 476 | Line 477 | DUFF::DUFF(){
477    // Init the atomStruct mpi type
478  
479    atomStruct atomProto; // mpiPrototype
480 <  int atomBC[3] = {15,6,4};  // block counts
480 >  int atomBC[3] = {15,11,4};  // block counts
481    MPI_Aint atomDspls[3];           // displacements
482    MPI_Datatype atomMbrTypes[3];    // member mpi types
483  
# Line 658 | Line 659 | void DUFF::readParams( void ){
659  
660   void DUFF::readParams( void ){
661  
661 –  int i, a, b, c, d;
662    int identNum;
663 –  char* atomA;
664 –  char* atomB;
665 –  char* atomC;
666 –  char* atomD;
663    
664    atomStruct atomInfo;
665    bondStruct bondInfo;
# Line 785 | Line 781 | void DUFF::readParams( void ){
781    int isGB = 0;
782    int isLJ = 1;
783    int isEAM =0;
784 <  double GB_dummy = 0.0;
785 <  
786 <  
784 >  int isCharge = 0;
785 >  double charge=0.0;
786 >    
787    currentAtomType = headAtomType->next;;
788    while( currentAtomType != NULL ){
789      
790 <    if(currentAtomType->isDipole) entry_plug->useDipole = 1;
790 >    if(currentAtomType->isDipole) entry_plug->useDipoles = 1;
791      if(currentAtomType->isSSD) {
792        entry_plug->useSticky = 1;
793        set_sticky_params( &(currentAtomType->w0), &(currentAtomType->v0),
# Line 808 | Line 804 | void DUFF::readParams( void ){
804                   &(currentAtomType->isDipole),
805                   &isGB,
806                   &isEAM,
807 +                 &isCharge,
808                   &(currentAtomType->epslon),
809                   &(currentAtomType->sigma),
810 +                 &charge,
811                   &(currentAtomType->dipole),
812                   &isError );
813        if( isError ){
# Line 1310 | Line 1308 | void DUFF::initializeBends( int nBends, Bend** bendArr
1308          }
1309          
1310          gBend = new GhostBend( *the_atoms[a],
1311 <                               *the_atoms[b] );                        
1311 >                               *the_atoms[b]);
1312 >                                                                      
1313          gBend->setConstants( currentBendType->k1,
1314                               currentBendType->k2,
1315                               currentBendType->k3,
# Line 1326 | Line 1325 | void DUFF::initializeBends( int nBends, Bend** bendArr
1325                               currentBendType->k3,
1326                               currentBendType->t0 );
1327          bendArray[i] = qBend;
1328 <      }
1328 >      }      
1329      }
1330    }
1331   }
# Line 1638 | Line 1637 | int DUFF_NS::parseBond( char *lineBuffer, int lineNum,
1637      else{
1638        sprintf( painCave.errMsg,
1639                 "Unknown DUFF bond type \"%s\" at line %d\n",
1640 <               info.type,
1640 >               bondType,
1641                 lineNum );
1642        painCave.isFatal = 1;
1643        simError();

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