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::setRcut( double LJrcut ) {
  
#ifdef IS_MPI
  double tempBig = bigSigma;
  MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
                 MPI_COMM_WORLD);
#endif  //is_mpi
  
  if (LJrcut < 2.5 * bigSigma) {
    sprintf( painCave.errMsg,
             "Setting Lennard-Jones cutoff radius to %lf.\n"
             "\tThis value is smaller than %lf, which is\n"
             "\t2.5 * bigSigma, where bigSigma is the largest\n"
             "\tvalue of sigma present in the simulation.\n"
             "\tThis is potentially a problem since the LJ potential may\n"
             "\tbe appreciable at this distance.  If you don't want the\n"
             "\tsmaller cutoff, change the LJrcut variable.\n",
             LJrcut, 2.5*bigSigma);
    painCave.isFatal = 0;
    simError();
  } else {
    sprintf( painCave.errMsg,
             "Setting Lennard-Jones cutoff radius to %lf.\n"
             "\tThis value is larger than %lf, which is\n"
             "\t2.5 * bigSigma, where bigSigma is the largest\n"
             "\tvalue of sigma present in the simulation. This should\n"
             "\tnot be a problem, but could adversely effect performance.\n",
             LJrcut, 2.5*bigSigma);
    painCave.isFatal = 0;
    simError();
  }
  
  //calc rCut and rList
  
  entry_plug->setDefaultRcut( LJrcut );
}

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

  int i, isError;
  double* frc;
  double* pos;
  double* trq;
  double* A;
  double* u_l;
  double* rc;
  double* massRatio;
  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++ ){
    // CalcForces in molecules takes care of mapping rigid body coordinates
    // into atomic coordinates
    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();
  rc  = config->getRcArray();
  massRatio = config->getMassRatioArray();

  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,
                    rc,
                    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();
  }

  for(i=0; i<entry_plug->n_mol; i++ ){
    entry_plug->molecules[i].atoms2rigidBodies();
  }


#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:	1150
Committed:	Fri May 7 21:35:05 2004 UTC (20 years, 2 months ago) by gezelter
File size:	4224 byte(s)
Log Message:	Many changes to get group-based cutoffs to work
#	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	gezelter	1097	void ForceFields::setRcut( double LJrcut ) {
38
39			#ifdef IS_MPI
40			double tempBig = bigSigma;
41			MPI_Allreduce( &tempBig, &bigSigma, 1, MPI_DOUBLE, MPI_MAX,
42			MPI_COMM_WORLD);
43			#endif //is_mpi
44
45			if (LJrcut < 2.5 * bigSigma) {
46			sprintf( painCave.errMsg,
47			"Setting Lennard-Jones cutoff radius to %lf.\n"
48			"\tThis value is smaller than %lf, which is\n"
49			"\t2.5 * bigSigma, where bigSigma is the largest\n"
50			"\tvalue of sigma present in the simulation.\n"
51			"\tThis is potentially a problem since the LJ potential may\n"
52			"\tbe appreciable at this distance. If you don't want the\n"
53			"\tsmaller cutoff, change the LJrcut variable.\n",
54			LJrcut, 2.5*bigSigma);
55			painCave.isFatal = 0;
56			simError();
57			} else {
58			sprintf( painCave.errMsg,
59			"Setting Lennard-Jones cutoff radius to %lf.\n"
60			"\tThis value is larger than %lf, which is\n"
61			"\t2.5 * bigSigma, where bigSigma is the largest\n"
62			"\tvalue of sigma present in the simulation. This should\n"
63			"\tnot be a problem, but could adversely effect performance.\n",
64			LJrcut, 2.5*bigSigma);
65			painCave.isFatal = 0;
66			simError();
67			}
68
69			//calc rCut and rList
70
71			entry_plug->setDefaultRcut( LJrcut );
72			}
73
74	mmeineke	377	void ForceFields::doForces( int calcPot, int calcStress ){
75
76			int i, isError;
77			double* frc;
78			double* pos;
79			double* trq;
80			double* A;
81	tim	1136	double* u_l;
82			double* rc;
83			double* massRatio;
84	mmeineke	670	SimState* config;
85	mmeineke	377
86			short int passedCalcPot = (short int)calcPot;
87			short int passedCalcStress = (short int)calcStress;
88
89	gezelter	484	// forces are zeroed here, before any are accumulated.
90	mmeineke	377	// NOTE: do not rezero the forces in Fortran.
91
92			for(i=0; i<entry_plug->n_atoms; i++){
93	gezelter	484	entry_plug->atoms[i]->zeroForces();
94	mmeineke	377	}
95
96	chuckv	892	#ifdef PROFILE
97			startProfile(pro7);
98			#endif
99
100	mmeineke	423	for(i=0; i<entry_plug->n_mol; i++ ){
101	gezelter	1097	// CalcForces in molecules takes care of mapping rigid body coordinates
102			// into atomic coordinates
103	gezelter	1150	entry_plug->molecules[i].calcForces();
104	mmeineke	389	}
105
106	chuckv	892	#ifdef PROFILE
107			endProfile( pro7 );
108			#endif
109
110	mmeineke	670	config = entry_plug->getConfiguration();
111	mmeineke	597
112	mmeineke	670	frc = config->getFrcArray();
113			pos = config->getPosArray();
114			trq = config->getTrqArray();
115			A = config->getAmatArray();
116			u_l = config->getUlArray();
117	gezelter	1150	rc = config->getRcArray();
118	tim	1136	massRatio = config->getMassRatioArray();
119	mmeineke	561
120	mmeineke	377	isError = 0;
121			entry_plug->lrPot = 0.0;
122	mmeineke	393
123	chuckv	479	for (i=0; i<9; i++) {
124			entry_plug->tau[i] = 0.0;
125			}
126	chuckv	438
127	mmeineke	841
128	chuckv	892	#ifdef PROFILE
129			startProfile(pro8);
130			#endif
131
132	mmeineke	377	fortranForceLoop( pos,
133	tim	1142	rc,
134	mmeineke	377	A,
135			u_l,
136			frc,
137			trq,
138	chuckv	479	entry_plug->tau,
139	mmeineke	377	&(entry_plug->lrPot),
140			&passedCalcPot,
141			&passedCalcStress,
142			&isError );
143
144	tim	1136
145	chuckv	892	#ifdef PROFILE
146			endProfile(pro8);
147			#endif
148	mmeineke	841
149
150	mmeineke	377	if( isError ){
151			sprintf( painCave.errMsg,
152			"Error returned from the fortran force calculation.\n" );
153			painCave.isFatal = 1;
154			simError();
155			}
156
157	gezelter	1097	for(i=0; i<entry_plug->n_mol; i++ ){
158			entry_plug->molecules[i].atoms2rigidBodies();
159			}
160
161
162	mmeineke	377	#ifdef IS_MPI
163			sprintf( checkPointMsg,
164			"returned from the force calculation.\n" );
165			MPIcheckPoint();
166			#endif // is_mpi
167	mmeineke	597
168	mmeineke	377
169			}
170
171
172			void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){
173
174			int isError;
175
176			isError = 0;
177			initFortranFF( &ljMixPolicy, &useReactionField, &isError );
178
179			if(isError){
180			sprintf( painCave.errMsg,
181			"ForceField error: There was an error initializing the forceField in fortran.\n" );
182			painCave.isFatal = 1;
183			simError();
184			}
185
186
187			#ifdef IS_MPI
188			sprintf( checkPointMsg, "ForceField successfully initialized the fortran component list.\n" );
189			MPIcheckPoint();
190			#endif // is_mpi
191
192			}