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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 727 by tim, Wed Aug 27 16:16:01 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 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;
788 –  double GB_dummy = 0.0;
782      
783    currentAtomType = headAtomType->next;;
784    while( currentAtomType != NULL ){
# Line 1638 | 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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