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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 420 by mmeineke, Thu Mar 27 17:32:03 2003 UTC vs.
Revision 447 by mmeineke, Thu Apr 3 20:21:54 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 74 | Line 73 | namespace LJ_NS{
73        
74        if( next != NULL ) next->add(info);
75        else{
76 <        next = new LinkedType();
76 >        next = new LinkedAtomType();
77          strcpy(next->name, info.name);
78          next->mass     = info.mass;
79          next->epslon   = info.epslon;
# 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 397 | Line 396 | void LJ_FF::readParams( void ){
396      currentAtomType = currentAtomType->next;
397    }
398        
399 +  entry_plug->useLJ = 1;
400 +
401   #ifdef IS_MPI
402    sprintf( checkPointMsg,
403             "LJ_FF atom structures successfully sent to fortran\n" );
# Line 434 | Line 435 | void LJ_FF::initializeAtoms( int nAtoms, Atom** the_at
435  
436      if( bigSigma < currentAtomType->sigma ) bigSigma = currentAtomType->sigma;
437    }
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 –
438   }
439  
440   void LJ_FF::initializeBonds( int nBonds, Bond** BondArray,
# Line 453 | Line 446 | void LJ_FF::initializeBonds( int nBonds, Bond** BondAr
446        painCave.isFatal = 1;
447        simError();
448      }
456 – #ifdef IS_MPI
457 –  MPIcheckPoint();
458 – #endif // is_mpi
459 –
449   }
450  
451   void LJ_FF::initializeBends( int nBends, Bend** bendArray,
# Line 468 | Line 457 | void LJ_FF::initializeBends( int nBends, Bend** bendAr
457        painCave.isFatal = 1;
458        simError();
459      }
471 – #ifdef IS_MPI
472 –  MPIcheckPoint();
473 – #endif // is_mpi
474 –
460   }
461  
462   void LJ_FF::initializeTorsions( int nTorsions, Torsion** torsionArray,
# Line 483 | Line 468 | void LJ_FF::initializeTorsions( int nTorsions, Torsion
468        painCave.isFatal = 1;
469        simError();
470      }
486 – #ifdef IS_MPI
487 –  MPIcheckPoint();
488 – #endif // is_mpi
489 –
471   }
472  
473   void LJ_FF::fastForward( char* stopText, char* searchOwner ){

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