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root/group/trunk/OOPSE/libmdtools/LJFF.cpp
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Comparing trunk/OOPSE/libmdtools/LJFF.cpp (file contents):
Revision 631 by chuckv, Thu Jul 17 19:25:51 2003 UTC vs.
Revision 1224 by gezelter, Wed Jun 2 18:27:52 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 123 | Line 123 | LJFF::LJFF(){
123    char* ffPath_env = "FORCE_PARAM_PATH";
124    char* ffPath;
125    char temp[200];
126 –  char errMsg[1000];
126  
127    headAtomType = NULL;
128    currentAtomType = NULL;
# Line 163 | Line 162 | LJFF::LJFF(){
162      // generate the force file name
163      
164      strcpy( fileName, "LJFF.frc" );
165 <    fprintf( stderr,"Trying to open %s\n", fileName );
165 >    // fprintf( stderr,"Trying to open %s\n", fileName );
166      
167      // attempt to open the file in the current directory first.
168      
# Line 187 | Line 186 | LJFF::LJFF(){
186        frcFile = fopen( fileName, "r" );
187        
188        if( frcFile == NULL ){
189 <        
189 >
190          sprintf( painCave.errMsg,
191 <                 "Error opening the force field parameter file: %s\n"
192 <                 "Have you tried setting the FORCE_PARAM_PATH environment "
193 <                 "vairable?\n",
191 >                 "Error opening the force field parameter file:\n"
192 >                 "\t%s\n"
193 >                 "\tHave you tried setting the FORCE_PARAM_PATH environment "
194 >                 "variable?\n",
195                   fileName );
196 +        painCave.severity = OOPSE_ERROR;
197          painCave.isFatal = 1;
198          simError();
199        }
# Line 249 | Line 250 | void LJFF::readParams( void ){
250    info.last = 1; // initialize last to have the last set.
251                   // if things go well, last will be set to 0
252  
252 –  int i;
253    int identNum;
254    
255  
# Line 333 | Line 333 | void LJFF::readParams( void ){
333      MPIcheckPoint();
334  
335      headAtomType = new LinkedAtomType;
336 <    recieveFrcStruct( &info, mpiAtomStructType );
336 >    receiveFrcStruct( &info, mpiAtomStructType );
337      
338      while( !info.last ){
339  
# Line 343 | Line 343 | void LJFF::readParams( void ){
343        
344        MPIcheckPoint();
345  
346 <      recieveFrcStruct( &info, mpiAtomStructType );
346 >      receiveFrcStruct( &info, mpiAtomStructType );
347      }
348    }
349   #endif // is_mpi
# Line 358 | Line 358 | void LJFF::readParams( void ){
358    int isSSD = 0;
359    int isGB = 0;
360    int isEAM = 0;
361 +  int isCharge = 0;
362 +  double charge = 0.0;
363    double dipole = 0.0;
364    
365    currentAtomType = headAtomType;
# Line 371 | Line 373 | void LJFF::readParams( void ){
373                   &isDipole,
374                   &isGB,
375                   &isEAM,
376 +                 &isCharge,
377                   &(currentAtomType->epslon),
378                   &(currentAtomType->sigma),
379 +                 &charge,
380                   &dipole,
381                   &isError );
382        if( isError ){
# Line 404 | Line 408 | void LJFF::initializeAtoms( int nAtoms, Atom** the_ato
408    // initialize the atoms
409    
410  
407 –  Atom* thisAtom;
408 –
411    for( i=0; i<nAtoms; i++ ){
412      
413      currentAtomType = headAtomType->find( the_atoms[i]->getType() );
# Line 418 | Line 420 | void LJFF::initializeAtoms( int nAtoms, Atom** the_ato
420      }
421      
422      the_atoms[i]->setMass( currentAtomType->mass );
421 –    the_atoms[i]->setEpslon( currentAtomType->epslon );
422 –    the_atoms[i]->setSigma( currentAtomType->sigma );
423      the_atoms[i]->setIdent( currentAtomType->ident );
424 –    the_atoms[i]->setLJ();
424  
425      if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
426    }

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