OOPSE/libmdtools/ForceFields.cpp

#include <iostream>

using namespace std;


#include <stdlib.h>

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


#ifdef PROFILE
#include "mdProfile.hpp"
#endif

#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();    
  }

#ifdef PROFILE
  startProfile(pro7);
#endif
  
  for(i=0; i<entry_plug->n_mol; i++ ){
    entry_plug->molecules[i].calcForces();
  }

#ifdef PROFILE
  endProfile( pro7 );
#endif

  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;
  }


#ifdef PROFILE
  startProfile(pro8);
#endif

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

#ifdef PROFILE
  endProfile(pro8);
#endif


  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:	892
Committed:	Mon Dec 22 21:27:04 2003 UTC (20 years, 6 months ago) by chuckv
File size:	2556 byte(s)
Log Message:	Fixes to profile code.
#	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	chuckv	892	#ifdef PROFILE
14			#include "mdProfile.hpp"
15			#endif
16
17	mmeineke	377	#include "simError.h"
18			#include "ForceFields.hpp"
19			#include "Atom.hpp"
20			#include "fortranWrappers.hpp"
21
22
23	mmeineke	420	void ForceFields::calcRcut( void ){
24
25			#ifdef IS_MPI
26			double tempBig = bigSigma;
27	mmeineke	447	MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
28			MPI_COMM_WORLD);
29	mmeineke	420	#endif //is_mpi
30
31			//calc rCut and rList
32
33	mmeineke	841	entry_plug->setDefaultRcut( 2.5 * bigSigma );
34	tim	781
35	mmeineke	420	}
36
37	mmeineke	377	void ForceFields::doForces( int calcPot, int calcStress ){
38
39			int i, isError;
40			double* frc;
41			double* pos;
42			double* trq;
43			double* A;
44	mmeineke	443	double* u_l;;
45	mmeineke	670	SimState* config;
46	mmeineke	377
47			short int passedCalcPot = (short int)calcPot;
48			short int passedCalcStress = (short int)calcStress;
49
50	gezelter	484	// forces are zeroed here, before any are accumulated.
51	mmeineke	377	// NOTE: do not rezero the forces in Fortran.
52
53			for(i=0; i<entry_plug->n_atoms; i++){
54	gezelter	484	entry_plug->atoms[i]->zeroForces();
55	mmeineke	377	}
56
57	chuckv	892	#ifdef PROFILE
58			startProfile(pro7);
59			#endif
60
61	mmeineke	423	for(i=0; i<entry_plug->n_mol; i++ ){
62	mmeineke	428	entry_plug->molecules[i].calcForces();
63	mmeineke	389	}
64
65	chuckv	892	#ifdef PROFILE
66			endProfile( pro7 );
67			#endif
68
69	mmeineke	670	config = entry_plug->getConfiguration();
70	mmeineke	597
71	mmeineke	670	frc = config->getFrcArray();
72			pos = config->getPosArray();
73			trq = config->getTrqArray();
74			A = config->getAmatArray();
75			u_l = config->getUlArray();
76	mmeineke	561
77	mmeineke	377	isError = 0;
78			entry_plug->lrPot = 0.0;
79	mmeineke	393
80	chuckv	479	for (i=0; i<9; i++) {
81			entry_plug->tau[i] = 0.0;
82			}
83	chuckv	438
84	mmeineke	841
85	chuckv	892	#ifdef PROFILE
86			startProfile(pro8);
87			#endif
88
89	mmeineke	377	fortranForceLoop( pos,
90			A,
91			u_l,
92			frc,
93			trq,
94	chuckv	479	entry_plug->tau,
95	mmeineke	377	&(entry_plug->lrPot),
96			&passedCalcPot,
97			&passedCalcStress,
98			&isError );
99
100	chuckv	892	#ifdef PROFILE
101			endProfile(pro8);
102			#endif
103	mmeineke	841
104
105	mmeineke	377	if( isError ){
106			sprintf( painCave.errMsg,
107			"Error returned from the fortran force calculation.\n" );
108			painCave.isFatal = 1;
109			simError();
110			}
111
112			#ifdef IS_MPI
113			sprintf( checkPointMsg,
114			"returned from the force calculation.\n" );
115			MPIcheckPoint();
116			#endif // is_mpi
117	mmeineke	597
118	mmeineke	377
119			}
120
121
122			void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){
123
124			int isError;
125
126			isError = 0;
127			initFortranFF( &ljMixPolicy, &useReactionField, &isError );
128
129			if(isError){
130			sprintf( painCave.errMsg,
131			"ForceField error: There was an error initializing the forceField in fortran.\n" );
132			painCave.isFatal = 1;
133			simError();
134			}
135
136
137			#ifdef IS_MPI
138			sprintf( checkPointMsg, "ForceField successfully initialized the fortran component list.\n" );
139			MPIcheckPoint();
140			#endif // is_mpi
141
142			}