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root/group/trunk/OOPSE/libmdtools/LJFF.cpp
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Comparing trunk/OOPSE/libmdtools/LJFF.cpp (file contents):
Revision 561 by mmeineke, Fri Jun 20 20:29:36 2003 UTC vs.
Revision 1172 by gezelter, Wed May 12 20:14:09 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 249 | Line 248 | void LJFF::readParams( void ){
248    info.last = 1; // initialize last to have the last set.
249                   // if things go well, last will be set to 0
250  
252 –  int i;
251    int identNum;
252    
253  
# Line 333 | Line 331 | void LJFF::readParams( void ){
331      MPIcheckPoint();
332  
333      headAtomType = new LinkedAtomType;
334 <    recieveFrcStruct( &info, mpiAtomStructType );
334 >    receiveFrcStruct( &info, mpiAtomStructType );
335      
336      while( !info.last ){
337  
# Line 343 | Line 341 | void LJFF::readParams( void ){
341        
342        MPIcheckPoint();
343  
344 <      recieveFrcStruct( &info, mpiAtomStructType );
344 >      receiveFrcStruct( &info, mpiAtomStructType );
345      }
346    }
347   #endif // is_mpi
# Line 357 | Line 355 | void LJFF::readParams( void ){
355    int isDipole = 0;
356    int isSSD = 0;
357    int isGB = 0;
358 +  int isEAM = 0;
359 +  int isCharge = 0;
360 +  double charge = 0.0;
361    double dipole = 0.0;
362    
363    currentAtomType = headAtomType;
# Line 369 | Line 370 | void LJFF::readParams( void ){
370                   &isSSD,
371                   &isDipole,
372                   &isGB,
373 +                 &isEAM,
374 +                 &isCharge,
375                   &(currentAtomType->epslon),
376                   &(currentAtomType->sigma),
377 +                 &charge,
378                   &dipole,
379                   &isError );
380        if( isError ){
# Line 402 | Line 406 | void LJFF::initializeAtoms( int nAtoms, Atom** the_ato
406    // initialize the atoms
407    
408  
405 –  Atom* thisAtom;
406 –
409    for( i=0; i<nAtoms; i++ ){
410      
411      currentAtomType = headAtomType->find( the_atoms[i]->getType() );
# Line 416 | Line 418 | void LJFF::initializeAtoms( int nAtoms, Atom** the_ato
418      }
419      
420      the_atoms[i]->setMass( currentAtomType->mass );
419 –    the_atoms[i]->setEpslon( currentAtomType->epslon );
420 –    the_atoms[i]->setSigma( currentAtomType->sigma );
421      the_atoms[i]->setIdent( currentAtomType->ident );
422 –    the_atoms[i]->setLJ();
422  
423      if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
424    }

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