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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 635 by gezelter, Thu Jul 17 20:32:24 2003 UTC vs.
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 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 454 | Line 454 | DUFF::DUFF(){
454    char* ffPath_env = "FORCE_PARAM_PATH";
455    char* ffPath;
456    char temp[200];
457 –  char errMsg[1000];
457  
458    headAtomType       = NULL;
459    currentAtomType    = NULL;
# Line 476 | Line 475 | DUFF::DUFF(){
475    // Init the atomStruct mpi type
476  
477    atomStruct atomProto; // mpiPrototype
478 <  int atomBC[3] = {15,6,4};  // block counts
478 >  int atomBC[3] = {15,11,4};  // block counts
479    MPI_Aint atomDspls[3];           // displacements
480    MPI_Datatype atomMbrTypes[3];    // member mpi types
481  
# Line 658 | Line 657 | void DUFF::readParams( void ){
657  
658   void DUFF::readParams( void ){
659  
661 –  int i, a, b, c, d;
660    int identNum;
663 –  char* atomA;
664 –  char* atomB;
665 –  char* atomC;
666 –  char* atomD;
661    
662    atomStruct atomInfo;
663    bondStruct bondInfo;
# Line 785 | Line 779 | void DUFF::readParams( void ){
779    int isGB = 0;
780    int isLJ = 1;
781    int isEAM =0;
782 <  double GB_dummy = 0.0;
789 <  
790 <  
782 >    
783    currentAtomType = headAtomType->next;;
784    while( currentAtomType != NULL ){
785      
# Line 1310 | Line 1302 | void DUFF::initializeBends( int nBends, Bend** bendArr
1302          }
1303          
1304          gBend = new GhostBend( *the_atoms[a],
1305 <                               *the_atoms[b] );                        
1305 >                               *the_atoms[b]);
1306 >                                                                      
1307          gBend->setConstants( currentBendType->k1,
1308                               currentBendType->k2,
1309                               currentBendType->k3,
# Line 1326 | Line 1319 | void DUFF::initializeBends( int nBends, Bend** bendArr
1319                               currentBendType->k3,
1320                               currentBendType->t0 );
1321          bendArray[i] = qBend;
1322 <      }
1322 >      }      
1323      }
1324    }
1325   }
# Line 1610 | Line 1603 | int DUFF_NS::parseBond( char *lineBuffer, int lineNum,
1603        }
1604        
1605        info.d0 = atof( the_token );
1606 +      
1607 +      info.k0=0.0;
1608      }
1609      else if( !strcmp( bondType, "harmonic" ) ){
1610        info.type = HARMONIC_BOND;
# Line 1636 | Line 1631 | int DUFF_NS::parseBond( char *lineBuffer, int lineNum,
1631      else{
1632        sprintf( painCave.errMsg,
1633                 "Unknown DUFF bond type \"%s\" at line %d\n",
1634 <               info.type,
1634 >               bondType,
1635                 lineNum );
1636        painCave.isFatal = 1;
1637        simError();

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