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root/group/trunk/OOPSE-4/src/UseTheForce/WATER.cpp
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Comparing trunk/OOPSE-4/src/UseTheForce/WATER.cpp (file contents):
Revision 1636 by chrisfen, Fri Oct 22 22:54:01 2004 UTC vs.
Revision 1654 by gezelter, Wed Oct 27 02:16:34 2004 UTC

# Line 246 | Line 246 | WATER::WATER(){
246  
247   WATER::WATER(){
248  
249 <  char fileName[200];
250 <  char* ffPath_env = "FORCE_PARAM_PATH";
251 <  char* ffPath;
252 <  char temp[200];
249 >  string fileName;
250 >  string tempString;
251  
252    headAtomType = NULL;
253    currentAtomType = NULL;
# Line 309 | Line 307 | WATER::WATER(){
307    if( worldRank == 0 ){
308   #endif
309      
310 <    // generate the force file name
311 <    
312 <    strcpy( fileName, "WATER.frc" );
310 >    // generate the force file name  
311 >
312 >    fileName = "WATER.frc";
313 >
314      //    fprintf( stderr,"Trying to open %s\n", fileName );
315      
316      // attempt to open the file in the current directory first.
317      
318 <    frcFile = fopen( fileName, "r" );
318 >    frcFile = fopen( fileName.c_str(), "r" );
319      
320      if( frcFile == NULL ){
321        
322 <      // next see if the force path enviorment variable is set
323 <      
325 <      ffPath = getenv( ffPath_env );
326 <      if( ffPath == NULL ) {
327 <        STR_DEFINE(ffPath, FRC_PATH );
328 <      }
329 <      
322 >      tempString = ffPath + "/" + fileName;
323 >      fileName = tempString;
324        
325 <      strcpy( temp, ffPath );
332 <      strcat( temp, "/" );
333 <      strcat( temp, fileName );
334 <      strcpy( fileName, temp );
335 <      
336 <      frcFile = fopen( fileName, "r" );
325 >      frcFile = fopen( fileName.c_str(), "r" );
326        
327        if( frcFile == NULL ){
328          
# Line 342 | Line 331 | WATER::WATER(){
331                   "\t%s\n"
332                   "\tHave you tried setting the FORCE_PARAM_PATH environment "
333                   "variable?\n",
334 <                 fileName );
334 >                 fileName.c_str() );
335          painCave.severity = OOPSE_ERROR;
336          painCave.isFatal = 1;
337          simError();
# Line 1088 | Line 1077 | int WATER_NS::parseDirectional( char *lineBuffer, int
1077      return 1;
1078    }
1079    else return 0;
1091 – }
1092 – double WATER::getAtomTypeMass (char* atomType) {
1093 –
1094 –  currentAtomType = headAtomType->find( atomType );
1095 –  if( currentAtomType == NULL ){
1096 –    sprintf( painCave.errMsg,
1097 –            "AtomType error, %s not found in force file.\n",
1098 –             atomType );
1099 –    painCave.isFatal = 1;
1100 –    simError();
1101 –  }
1102 –
1103 –  return currentAtomType->mass;
1080   }

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