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root/group/trunk/OOPSE/libmdtools/LJFF.cpp
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Comparing trunk/OOPSE/libmdtools/LJFF.cpp (file contents):
Revision 787 by mmeineke, Thu Sep 25 19:27:15 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 162 | 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 331 | 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 341 | 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 356 | Line 356 | void LJFF::readParams( void ){
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 371 | void LJFF::readParams( void ){
371                   &isDipole,
372                   &isGB,
373                   &isEAM,
374 +                 &isCharge,
375                   &(currentAtomType->epslon),
376                   &(currentAtomType->sigma),
377 +                 &charge,
378                   &dipole,
379                   &isError );
380        if( isError ){
# Line 414 | Line 418 | void LJFF::initializeAtoms( int nAtoms, Atom** the_ato
418      }
419      
420      the_atoms[i]->setMass( currentAtomType->mass );
417 –    the_atoms[i]->setEpslon( currentAtomType->epslon );
418 –    the_atoms[i]->setSigma( currentAtomType->sigma );
421      the_atoms[i]->setIdent( currentAtomType->ident );
420 –    the_atoms[i]->setLJ();
422  
423      if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
424    }

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