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root/OpenMD/trunk/src/brains/ForceManager.cpp

Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 664 by chuckv, Wed Oct 12 21:57:16 2005 UTC vs.
Revision 1448 by gezelter, Thu Jun 17 14:58:49 2010 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42		/**
#	Line 50 | Line 50
50		#include "brains/ForceManager.hpp"
51		#include "primitives/Molecule.hpp"
52		#include "UseTheForce/doForces_interface.h"
53	<	#define __C
53	>	#define __OPENMD_C
54		#include "UseTheForce/DarkSide/fInteractionMap.h"
55		#include "utils/simError.h"
56	<	namespace oopse {
56	>	#include "primitives/Bond.hpp"
57	>	#include "primitives/Bend.hpp"
58	>	#include "primitives/Torsion.hpp"
59	>	#include "primitives/Inversion.hpp"
60	>	namespace OpenMD {
61
62		void ForceManager::calcForces(bool needPotential, bool needStress) {
63	<
63	>
64		if (!info_->isFortranInitialized()) {
65		info_->update();
66		}
67	<
67	>
68		preCalculation();
69
70		calcShortRangeInteraction();
71
72		calcLongRangeInteraction(needPotential, needStress);
73
74	<	postCalculation();
75	<
74	>	postCalculation(needStress);
75	>
76		}
77	<
77	>
78		void ForceManager::preCalculation() {
79		SimInfo::MoleculeIterator mi;
80		Molecule* mol;
#	Line 81 | Line 85 | namespace oopse {
85
86		// forces are zeroed here, before any are accumulated.
87		// NOTE: do not rezero the forces in Fortran.
88	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
88	>
89	>	for (mol = info_->beginMolecule(mi); mol != NULL;
90	>	mol = info_->nextMolecule(mi)) {
91		for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
92		atom->zeroForcesAndTorques();
93		}
94	<
94	>
95		//change the positions of atoms which belong to the rigidbodies
96	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
96	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
97	>	rb = mol->nextRigidBody(rbIter)) {
98		rb->zeroForcesAndTorques();
99		}
100	+
101		}
102
103	+	// Zero out the stress tensor
104	+	tau *= 0.0;
105	+
106		}
107	<
107	>
108		void ForceManager::calcShortRangeInteraction() {
109		Molecule* mol;
110		RigidBody* rb;
111		Bond* bond;
112		Bend* bend;
113		Torsion* torsion;
114	+	Inversion* inversion;
115		SimInfo::MoleculeIterator mi;
116		Molecule::RigidBodyIterator rbIter;
117		Molecule::BondIterator bondIter;;
118		Molecule::BendIterator  bendIter;
119		Molecule::TorsionIterator  torsionIter;
120	+	Molecule::InversionIterator  inversionIter;
121	+	RealType bondPotential = 0.0;
122	+	RealType bendPotential = 0.0;
123	+	RealType torsionPotential = 0.0;
124	+	RealType inversionPotential = 0.0;
125
126		//calculate short range interactions
127	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
127	>	for (mol = info_->beginMolecule(mi); mol != NULL;
128	>	mol = info_->nextMolecule(mi)) {
129
130		//change the positions of atoms which belong to the rigidbodies
131	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
132	<	rb->updateAtoms();
131	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
132	>	rb = mol->nextRigidBody(rbIter)) {
133	>	rb->updateAtoms();
134		}
135
136	<	for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
137	<	bond->calcForce();
136	>	for (bond = mol->beginBond(bondIter); bond != NULL;
137	>	bond = mol->nextBond(bondIter)) {
138	>	bond->calcForce();
139	>	bondPotential += bond->getPotential();
140		}
141
142	<	for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
143	<	bend->calcForce();
142	>	for (bend = mol->beginBend(bendIter); bend != NULL;
143	>	bend = mol->nextBend(bendIter)) {
144	>
145	>	RealType angle;
146	>	bend->calcForce(angle);
147	>	RealType currBendPot = bend->getPotential();
148	>
149	>	bendPotential += bend->getPotential();
150	>	std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
151	>	if (i == bendDataSets.end()) {
152	>	BendDataSet dataSet;
153	>	dataSet.prev.angle = dataSet.curr.angle = angle;
154	>	dataSet.prev.potential = dataSet.curr.potential = currBendPot;
155	>	dataSet.deltaV = 0.0;
156	>	bendDataSets.insert(std::map<Bend*, BendDataSet>::value_type(bend, dataSet));
157	>	}else {
158	>	i->second.prev.angle = i->second.curr.angle;
159	>	i->second.prev.potential = i->second.curr.potential;
160	>	i->second.curr.angle = angle;
161	>	i->second.curr.potential = currBendPot;
162	>	i->second.deltaV =  fabs(i->second.curr.potential -
163	>	i->second.prev.potential);
164	>	}
165		}
166	+
167	+	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL;
168	+	torsion = mol->nextTorsion(torsionIter)) {
169	+	RealType angle;
170	+	torsion->calcForce(angle);
171	+	RealType currTorsionPot = torsion->getPotential();
172	+	torsionPotential += torsion->getPotential();
173	+	std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
174	+	if (i == torsionDataSets.end()) {
175	+	TorsionDataSet dataSet;
176	+	dataSet.prev.angle = dataSet.curr.angle = angle;
177	+	dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
178	+	dataSet.deltaV = 0.0;
179	+	torsionDataSets.insert(std::map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
180	+	}else {
181	+	i->second.prev.angle = i->second.curr.angle;
182	+	i->second.prev.potential = i->second.curr.potential;
183	+	i->second.curr.angle = angle;
184	+	i->second.curr.potential = currTorsionPot;
185	+	i->second.deltaV =  fabs(i->second.curr.potential -
186	+	i->second.prev.potential);
187	+	}
188	+	}
189
190	<	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
191	<	torsion->calcForce();
192	<	}
193	<
190	>	for (inversion = mol->beginInversion(inversionIter);
191	>	inversion != NULL;
192	>	inversion = mol->nextInversion(inversionIter)) {
193	>	RealType angle;
194	>	inversion->calcForce(angle);
195	>	RealType currInversionPot = inversion->getPotential();
196	>	inversionPotential += inversion->getPotential();
197	>	std::map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
198	>	if (i == inversionDataSets.end()) {
199	>	InversionDataSet dataSet;
200	>	dataSet.prev.angle = dataSet.curr.angle = angle;
201	>	dataSet.prev.potential = dataSet.curr.potential = currInversionPot;
202	>	dataSet.deltaV = 0.0;
203	>	inversionDataSets.insert(std::map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
204	>	}else {
205	>	i->second.prev.angle = i->second.curr.angle;
206	>	i->second.prev.potential = i->second.curr.potential;
207	>	i->second.curr.angle = angle;
208	>	i->second.curr.potential = currInversionPot;
209	>	i->second.deltaV =  fabs(i->second.curr.potential -
210	>	i->second.prev.potential);
211	>	}
212	>	}
213		}
214
215	<	double  shortRangePotential = 0.0;
216	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
133	<	shortRangePotential += mol->getPotential();
134	<	}
135	<
215	>	RealType  shortRangePotential = bondPotential + bendPotential +
216	>	torsionPotential +  inversionPotential;
217		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
218		curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
219	+	curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
220	+	curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
221	+	curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
222	+	curSnapshot->statData[Stats::INVERSION_POTENTIAL] = inversionPotential;
223	+
224		}
225	<
226	<	void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
225	>
226	>	void ForceManager::calcLongRangeInteraction(bool needPotential,
227	>	bool needStress) {
228		Snapshot* curSnapshot;
229		DataStorage* config;
230	<	double* frc;
231	<	double* pos;
232	<	double* trq;
233	<	double* A;
234	<	double* electroFrame;
235	<	double* rc;
230	>	RealType* frc;
231	>	RealType* pos;
232	>	RealType* trq;
233	>	RealType* A;
234	>	RealType* electroFrame;
235	>	RealType* rc;
236	>	RealType* particlePot;
237
238		//get current snapshot from SimInfo
239		curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
240	<
240	>
241		//get array pointers
242		config = &(curSnapshot->atomData);
243		frc = config->getArrayPointer(DataStorage::dslForce);
#	Line 157 | Line 245 | namespace oopse {
245		trq = config->getArrayPointer(DataStorage::dslTorque);
246		A   = config->getArrayPointer(DataStorage::dslAmat);
247		electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
248	+	particlePot = config->getArrayPointer(DataStorage::dslParticlePot);
249
250		//calculate the center of mass of cutoff group
251		SimInfo::MoleculeIterator mi;
#	Line 165 | Line 254 | namespace oopse {
254		CutoffGroup* cg;
255		Vector3d com;
256		std::vector<Vector3d> rcGroup;
257	<
257	>
258		if(info_->getNCutoffGroups() > 0){
259	<
260	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
261	<	for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
259	>
260	>	for (mol = info_->beginMolecule(mi); mol != NULL;
261	>	mol = info_->nextMolecule(mi)) {
262	>	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
263	>	cg = mol->nextCutoffGroup(ci)) {
264		cg->getCOM(com);
265		rcGroup.push_back(com);
266		}
#	Line 177 | Line 268 | namespace oopse {
268
269		rc = rcGroup[0].getArrayPointer();
270		} else {
271	<	// center of mass of the group is the same as position of the atom  if cutoff group does not exist
271	>	// center of mass of the group is the same as position of the atom
272	>	// if cutoff group does not exist
273		rc = pos;
274		}
183	–
184	–	//initialize data before passing to fortran
185	–	double longRangePotential[LR_POT_TYPES];
186	–	double lrPot = 0.0;
275
276	<	Mat3x3d tau;
276	>	//initialize data before passing to fortran
277	>	RealType longRangePotential[LR_POT_TYPES];
278	>	RealType lrPot = 0.0;
279	>	Vector3d totalDipole;
280		short int passedCalcPot = needPotential;
281		short int passedCalcStress = needStress;
282		int isError = 0;
#	Line 193 | Line 284 | namespace oopse {
284		for (int i=0; i<LR_POT_TYPES;i++){
285		longRangePotential[i]=0.0; //Initialize array
286		}
287	<
288	<
289	<
290	<	doForceLoop( pos,
291	<	rc,
292	<	A,
293	<	electroFrame,
294	<	frc,
295	<	trq,
296	<	tau.getArrayPointer(),
297	<	longRangePotential,
298	<	&passedCalcPot,
299	<	&passedCalcStress,
300	<	&isError );
210	<
287	>
288	>	doForceLoop(pos,
289	>	rc,
290	>	A,
291	>	electroFrame,
292	>	frc,
293	>	trq,
294	>	tau.getArrayPointer(),
295	>	longRangePotential,
296	>	particlePot,
297	>	&passedCalcPot,
298	>	&passedCalcStress,
299	>	&isError );
300	>
301		if( isError ){
302		sprintf( painCave.errMsg,
303		"Error returned from the fortran force calculation.\n" );
#	Line 217 | Line 307 | namespace oopse {
307		for (int i=0; i<LR_POT_TYPES;i++){
308		lrPot += longRangePotential[i]; //Quick hack
309		}
310	<
310	>
311	>	// grab the simulation box dipole moment if specified
312	>	if (info_->getCalcBoxDipole()){
313	>	getAccumulatedBoxDipole(totalDipole.getArrayPointer());
314	>
315	>	curSnapshot->statData[Stats::BOX_DIPOLE_X] = totalDipole(0);
316	>	curSnapshot->statData[Stats::BOX_DIPOLE_Y] = totalDipole(1);
317	>	curSnapshot->statData[Stats::BOX_DIPOLE_Z] = totalDipole(2);
318	>	}
319	>
320		//store the tau and long range potential
321		curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
322	<	//  curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
323	<	curSnapshot->statData.setTau(tau);
322	>	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
323	>	curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
324		}
325
326	<
327	<	void ForceManager::postCalculation() {
326	>
327	>	void ForceManager::postCalculation(bool needStress) {
328		SimInfo::MoleculeIterator mi;
329		Molecule* mol;
330		Molecule::RigidBodyIterator rbIter;
331		RigidBody* rb;
332	+	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
333
334		// collect the atomic forces onto rigid bodies
335	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
336	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
337	<	rb->calcForcesAndTorques();
335	>
336	>	for (mol = info_->beginMolecule(mi); mol != NULL;
337	>	mol = info_->nextMolecule(mi)) {
338	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
339	>	rb = mol->nextRigidBody(rbIter)) {
340	>	if (needStress) {
341	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
342	>	tau += rbTau;
343	>	} else{
344	>	rb->calcForcesAndTorques();
345	>	}
346		}
347		}
348
349	+	if (needStress) {
350	+	#ifdef IS_MPI
351	+	Mat3x3d tmpTau(tau);
352	+	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
353	+	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
354	+	#endif
355	+	curSnapshot->statData.setTau(tau);
356	+	}
357		}
358
359	<	} //end namespace oopse
359	>	} //end namespace OpenMD

Comparing trunk/src/brains/ForceManager.cpp (property svn:keywords):
Revision 664 by chuckv, Wed Oct 12 21:57:16 2005 UTC vs.
Revision 1448 by gezelter, Thu Jun 17 14:58:49 2010 UTC

#	Line 0 | Line 1
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