OOPSE/libmdtools/ForceFields.cpp

#include <iostream>

using namespace std;


#include <stdlib.h>

#ifdef IS_MPI
#include <mpi.h>
#endif // is_mpi


#include "simError.h"
#include "ForceFields.hpp"
#include "Atom.hpp"
#include "fortranWrappers.hpp"


void ForceFields::calcRcut( void ){

#ifdef IS_MPI
  double tempBig = bigSigma;
  MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
                 MPI_COMM_WORLD);
#endif  //is_mpi

  //calc rCut and rList

  entry_plug->setDefaultRcut( 2.5 * bigSigma );  
    
}

void ForceFields::doForces( int calcPot, int calcStress ){

  int i, isError;
  double* frc;
  double* pos;
  double* trq;
  double* A;
  double* u_l;;
  SimState* config;

  short int passedCalcPot = (short int)calcPot;
  short int passedCalcStress = (short int)calcStress;

  // forces are zeroed here, before any are accumulated.
  // NOTE: do not rezero the forces in Fortran.

  for(i=0; i<entry_plug->n_atoms; i++){
    entry_plug->atoms[i]->zeroForces();    
  }

  for(i=0; i<entry_plug->n_mol; i++ ){
    entry_plug->molecules[i].calcForces();
  }

  config = entry_plug->getConfiguration();
  
  frc = config->getFrcArray();
  pos = config->getPosArray();
  trq = config->getTrqArray();
  A   = config->getAmatArray();
  u_l = config->getUlArray();

  isError = 0;
  entry_plug->lrPot = 0.0;

  for (i=0; i<9; i++) {
    entry_plug->tau[i] = 0.0;
  }


  fortranForceLoop( pos,
                    A,
                    u_l,
                    frc,
                    trq,
                    entry_plug->tau,
                    &(entry_plug->lrPot), 
                    &passedCalcPot,
                    &passedCalcStress,
                    &isError );


  if( isError ){
    sprintf( painCave.errMsg,
             "Error returned from the fortran force calculation.\n" );
    painCave.isFatal = 1;
    simError();
  }

#ifdef IS_MPI
  sprintf( checkPointMsg,
           "returned from the force calculation.\n" );
  MPIcheckPoint();
#endif // is_mpi
  

}


void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){
  
  int isError;
  
  isError = 0;
  initFortranFF( &ljMixPolicy, &useReactionField, &isError );
  
  if(isError){
    sprintf( painCave.errMsg,
             "ForceField error: There was an error initializing the forceField in fortran.\n" );
    painCave.isFatal = 1;
    simError();
  }

  
#ifdef IS_MPI
  sprintf( checkPointMsg, "ForceField successfully initialized the fortran component list.\n" );
  MPIcheckPoint();
#endif // is_mpi
  
}
Revision:	843
Committed:	Wed Oct 29 20:41:39 2003 UTC (20 years, 8 months ago) by mmeineke
File size:	2329 byte(s)
Log Message:	fixed a stdlib.h include error in bass.l fixed a little bug in the first time step, regarding the setting of ecr and est in fortran
#	User	Rev	Content
1	mmeineke	561	#include <iostream>
2
3			using namespace std;
4
5
6	gezelter	829	#include <stdlib.h>
7	mmeineke	377
8			#ifdef IS_MPI
9			#include <mpi.h>
10			#endif // is_mpi
11
12
13			#include "simError.h"
14			#include "ForceFields.hpp"
15			#include "Atom.hpp"
16			#include "fortranWrappers.hpp"
17
18
19	mmeineke	420	void ForceFields::calcRcut( void ){
20
21			#ifdef IS_MPI
22			double tempBig = bigSigma;
23	mmeineke	447	MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
24			MPI_COMM_WORLD);
25	mmeineke	420	#endif //is_mpi
26
27			//calc rCut and rList
28
29	mmeineke	841	entry_plug->setDefaultRcut( 2.5 * bigSigma );
30	tim	781
31	mmeineke	420	}
32
33	mmeineke	377	void ForceFields::doForces( int calcPot, int calcStress ){
34
35			int i, isError;
36			double* frc;
37			double* pos;
38			double* trq;
39			double* A;
40	mmeineke	443	double* u_l;;
41	mmeineke	670	SimState* config;
42	mmeineke	377
43			short int passedCalcPot = (short int)calcPot;
44			short int passedCalcStress = (short int)calcStress;
45
46	gezelter	484	// forces are zeroed here, before any are accumulated.
47	mmeineke	377	// NOTE: do not rezero the forces in Fortran.
48
49			for(i=0; i<entry_plug->n_atoms; i++){
50	gezelter	484	entry_plug->atoms[i]->zeroForces();
51	mmeineke	377	}
52
53	mmeineke	423	for(i=0; i<entry_plug->n_mol; i++ ){
54	mmeineke	428	entry_plug->molecules[i].calcForces();
55	mmeineke	389	}
56
57	mmeineke	670	config = entry_plug->getConfiguration();
58	mmeineke	597
59	mmeineke	670	frc = config->getFrcArray();
60			pos = config->getPosArray();
61			trq = config->getTrqArray();
62			A = config->getAmatArray();
63			u_l = config->getUlArray();
64	mmeineke	561
65	mmeineke	377	isError = 0;
66			entry_plug->lrPot = 0.0;
67	mmeineke	393
68	chuckv	479	for (i=0; i<9; i++) {
69			entry_plug->tau[i] = 0.0;
70			}
71	chuckv	438
72	mmeineke	841
73	mmeineke	377	fortranForceLoop( pos,
74			A,
75			u_l,
76			frc,
77			trq,
78	chuckv	479	entry_plug->tau,
79	mmeineke	377	&(entry_plug->lrPot),
80			&passedCalcPot,
81			&passedCalcStress,
82			&isError );
83
84	mmeineke	841
85
86	mmeineke	377	if( isError ){
87			sprintf( painCave.errMsg,
88			"Error returned from the fortran force calculation.\n" );
89			painCave.isFatal = 1;
90			simError();
91			}
92
93			#ifdef IS_MPI
94			sprintf( checkPointMsg,
95			"returned from the force calculation.\n" );
96			MPIcheckPoint();
97			#endif // is_mpi
98	mmeineke	597
99	mmeineke	377
100			}
101
102
103			void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){
104
105			int isError;
106
107			isError = 0;
108			initFortranFF( &ljMixPolicy, &useReactionField, &isError );
109
110			if(isError){
111			sprintf( painCave.errMsg,
112			"ForceField error: There was an error initializing the forceField in fortran.\n" );
113			painCave.isFatal = 1;
114			simError();
115			}
116
117
118			#ifdef IS_MPI
119			sprintf( checkPointMsg, "ForceField successfully initialized the fortran component list.\n" );
120			MPIcheckPoint();
121			#endif // is_mpi
122
123			}