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root/group/trunk/OOPSE/libmdtools/LJ_FF.cpp
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Comparing trunk/OOPSE/libmdtools/LJ_FF.cpp (file contents):
Revision 424 by mmeineke, Thu Mar 27 20:36:16 2003 UTC vs.
Revision 463 by gezelter, Sat Apr 5 03:39:25 2003 UTC

# Line 7 | Line 7 | using namespace std;
7  
8   #ifdef IS_MPI
9   #include <mpi.h>
10 – #include <mpi++.h>
10   #endif //is_mpi
11  
12   #include "ForceFields.hpp"
# Line 333 | Line 332 | void LJ_FF::readParams( void ){
332      
333      MPIcheckPoint();
334  
335 <    headAtomType = new LinkedType;
335 >    headAtomType = new LinkedAtomType;
336      recieveFrcStruct( &info, mpiAtomStructType );
337      
338      while( !info.last ){
# Line 358 | Line 357 | void LJ_FF::readParams( void ){
357    int isDipole = 0;
358    int isSSD = 0;
359    int isGB = 0;
361 –  double w0 = 0.0;
362 –  double v0 = 0.0;
360    double dipole = 0.0;
364 –  double GB_dummy = 0.0;
361    
366 –  
362    currentAtomType = headAtomType;
363    while( currentAtomType != NULL ){
364      
# Line 377 | Line 372 | void LJ_FF::readParams( void ){
372                   &(currentAtomType->epslon),
373                   &(currentAtomType->sigma),
374                   &dipole,
380 –                 &w0,
381 –                 &v0,
382 –                 &GB_dummy,
383 –                 &GB_dummy,
384 –                 &GB_dummy,
385 –                 &GB_dummy,
386 –                 &GB_dummy,
387 –                 &GB_dummy,
375                   &isError );
376        if( isError ){
377          sprintf( painCave.errMsg,
# Line 397 | Line 384 | void LJ_FF::readParams( void ){
384      currentAtomType = currentAtomType->next;
385    }
386        
387 +  entry_plug->useLJ = 1;
388 +
389   #ifdef IS_MPI
390    sprintf( checkPointMsg,
391             "LJ_FF atom structures successfully sent to fortran\n" );
# Line 434 | Line 423 | void LJ_FF::initializeAtoms( int nAtoms, Atom** the_at
423  
424      if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
425    }
437 –  
438 –  entry_plug->useLJ = 1;
439 –
440 – #ifdef IS_MPI
441 –  sprintf( checkPointMsg, "LJ_FF atoms initialized succesfully" );
442 –  MPIcheckPoint();
443 – #endif // is_mpi
444 –
426   }
427  
428   void LJ_FF::initializeBonds( int nBonds, Bond** BondArray,
# Line 453 | Line 434 | void LJ_FF::initializeBonds( int nBonds, Bond** BondAr
434        painCave.isFatal = 1;
435        simError();
436      }
456 – #ifdef IS_MPI
457 –  MPIcheckPoint();
458 – #endif // is_mpi
459 –
437   }
438  
439   void LJ_FF::initializeBends( int nBends, Bend** bendArray,
# Line 468 | Line 445 | void LJ_FF::initializeBends( int nBends, Bend** bendAr
445        painCave.isFatal = 1;
446        simError();
447      }
471 – #ifdef IS_MPI
472 –  MPIcheckPoint();
473 – #endif // is_mpi
474 –
448   }
449  
450   void LJ_FF::initializeTorsions( int nTorsions, Torsion** torsionArray,
# Line 483 | Line 456 | void LJ_FF::initializeTorsions( int nTorsions, Torsion
456        painCave.isFatal = 1;
457        simError();
458      }
486 – #ifdef IS_MPI
487 –  MPIcheckPoint();
488 – #endif // is_mpi
489 –
459   }
460  
461   void LJ_FF::fastForward( char* stopText, char* searchOwner ){

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