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root/OpenMD/branches/development/src/brains/ForceManager.cpp

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trunk/src/brains/ForceManager.cpp (file contents), Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
branches/development/src/brains/ForceManager.cpp (file contents), Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 47 | Line 48
48		* @version 1.0
49		*/
50
51	+
52		#include "brains/ForceManager.hpp"
53		#include "primitives/Molecule.hpp"
54	<	#include "UseTheForce/doForces_interface.h"
53	<	#define __C
54	<	#include "UseTheForce/DarkSide/fInteractionMap.h"
54	>	#define __OPENMD_C
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	>	#include "nonbonded/NonBondedInteraction.hpp"
61	>	#include "parallel/ForceMatrixDecomposition.hpp"
62
63	<	void ForceManager::calcForces(bool needPotential, bool needStress) {
63	>	#include <cstdio>
64	>	#include <iostream>
65	>	#include <iomanip>
66
67	<	if (!info_->isFortranInitialized()) {
68	<	info_->update();
69	<	}
67	>	using namespace std;
68	>	namespace OpenMD {
69	>
70	>	ForceManager::ForceManager(SimInfo * info) : info_(info) {
71	>	forceField_ = info_->getForceField();
72	>	interactionMan_ = new InteractionManager();
73	>	fDecomp_ = new ForceMatrixDecomposition(info_, interactionMan_);
74	>	}
75
76	<	preCalculation();
76	>	/**
77	>	* setupCutoffs
78	>	*
79	>	* Sets the values of cutoffRadius, switchingRadius, cutoffMethod,
80	>	* and cutoffPolicy
81	>	*
82	>	* cutoffRadius : realType
83	>	*  If the cutoffRadius was explicitly set, use that value.
84	>	*  If the cutoffRadius was not explicitly set:
85	>	*      Are there electrostatic atoms?  Use 12.0 Angstroms.
86	>	*      No electrostatic atoms?  Poll the atom types present in the
87	>	*      simulation for suggested cutoff values (e.g. 2.5 * sigma).
88	>	*      Use the maximum suggested value that was found.
89	>	*
90	>	* cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE,
91	>	*                        or SHIFTED_POTENTIAL)
92	>	*      If cutoffMethod was explicitly set, use that choice.
93	>	*      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
94	>	*
95	>	* cutoffPolicy : (one of MIX, MAX, TRADITIONAL)
96	>	*      If cutoffPolicy was explicitly set, use that choice.
97	>	*      If cutoffPolicy was not explicitly set, use TRADITIONAL
98	>	*
99	>	* switchingRadius : realType
100	>	*  If the cutoffMethod was set to SWITCHED:
101	>	*      If the switchingRadius was explicitly set, use that value
102	>	*          (but do a sanity check first).
103	>	*      If the switchingRadius was not explicitly set: use 0.85 *
104	>	*      cutoffRadius_
105	>	*  If the cutoffMethod was not set to SWITCHED:
106	>	*      Set switchingRadius equal to cutoffRadius for safety.
107	>	*/
108	>	void ForceManager::setupCutoffs() {
109
110	<	calcShortRangeInteraction();
110	>	Globals* simParams_ = info_->getSimParams();
111	>	ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
112	>	int mdFileVersion;
113	>	rCut_ = 0.0; //Needs a value for a later max() call;
114	>
115	>	if (simParams_->haveMDfileVersion())
116	>	mdFileVersion = simParams_->getMDfileVersion();
117	>	else
118	>	mdFileVersion = 0;
119	>
120	>	if (simParams_->haveCutoffRadius()) {
121	>	rCut_ = simParams_->getCutoffRadius();
122	>	} else {
123	>	if (info_->usesElectrostaticAtoms()) {
124	>	sprintf(painCave.errMsg,
125	>	"ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
126	>	"\tOpenMD will use a default value of 12.0 angstroms"
127	>	"\tfor the cutoffRadius.\n");
128	>	painCave.isFatal = 0;
129	>	painCave.severity = OPENMD_INFO;
130	>	simError();
131	>	rCut_ = 12.0;
132	>	} else {
133	>	RealType thisCut;
134	>	set<AtomType*>::iterator i;
135	>	set<AtomType*> atomTypes;
136	>	atomTypes = info_->getSimulatedAtomTypes();
137	>	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
138	>	thisCut = interactionMan_->getSuggestedCutoffRadius((*i));
139	>	rCut_ = max(thisCut, rCut_);
140	>	}
141	>	sprintf(painCave.errMsg,
142	>	"ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
143	>	"\tOpenMD will use %lf angstroms.\n",
144	>	rCut_);
145	>	painCave.isFatal = 0;
146	>	painCave.severity = OPENMD_INFO;
147	>	simError();
148	>	}
149	>	}
150
151	<	calcLongRangeInteraction(needPotential, needStress);
151	>	fDecomp_->setUserCutoff(rCut_);
152	>	interactionMan_->setCutoffRadius(rCut_);
153
154	<	postCalculation();
154	>	map<string, CutoffMethod> stringToCutoffMethod;
155	>	stringToCutoffMethod["HARD"] = HARD;
156	>	stringToCutoffMethod["SWITCHED"] = SWITCHED;
157	>	stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;
158	>	stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
159	>
160	>	if (simParams_->haveCutoffMethod()) {
161	>	string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
162	>	map<string, CutoffMethod>::iterator i;
163	>	i = stringToCutoffMethod.find(cutMeth);
164	>	if (i == stringToCutoffMethod.end()) {
165	>	sprintf(painCave.errMsg,
166	>	"ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
167	>	"\tShould be one of: "
168	>	"HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
169	>	cutMeth.c_str());
170	>	painCave.isFatal = 1;
171	>	painCave.severity = OPENMD_ERROR;
172	>	simError();
173	>	} else {
174	>	cutoffMethod_ = i->second;
175	>	}
176	>	} else {
177	>	if (mdFileVersion > 1) {
178	>	sprintf(painCave.errMsg,
179	>	"ForceManager::setupCutoffs: No value was set for the cutoffMethod.\n"
180	>	"\tOpenMD will use SHIFTED_FORCE.\n");
181	>	painCave.isFatal = 0;
182	>	painCave.severity = OPENMD_INFO;
183	>	simError();
184	>	cutoffMethod_ = SHIFTED_FORCE;
185	>	} else {
186	>	// handle the case where the old file version was in play
187	>	// (there should be no cutoffMethod, so we have to deduce it
188	>	// from other data).
189	>
190	>	sprintf(painCave.errMsg,
191	>	"ForceManager::setupCutoffs : DEPRECATED FILE FORMAT!\n"
192	>	"\tOpenMD found a file which does not set a cutoffMethod.\n"
193	>	"\tOpenMD will attempt to deduce a cutoffMethod using the\n"
194	>	"\tbehavior of the older (version 1) code.  To remove this\n"
195	>	"\twarning, add an explicit cutoffMethod and change the top\n"
196	>	"\tof the file so that it begins with <OpenMD version=2>\n");
197	>	painCave.isFatal = 0;
198	>	painCave.severity = OPENMD_WARNING;
199	>	simError();
200	>
201	>	// The old file version tethered the shifting behavior to the
202	>	// electrostaticSummationMethod keyword.
203
204	+	if (simParams_->haveElectrostaticSummationMethod()) {
205	+	string myMethod = simParams_->getElectrostaticSummationMethod();
206	+	toUpper(myMethod);
207	+
208	+	if (myMethod == "SHIFTED_POTENTIAL") {
209	+	cutoffMethod_ = SHIFTED_POTENTIAL;
210	+	} else if (myMethod == "SHIFTED_FORCE") {
211	+	cutoffMethod_ = SHIFTED_FORCE;
212	+	}
213	+
214	+	if (simParams_->haveSwitchingRadius())
215	+	rSwitch_ = simParams_->getSwitchingRadius();
216	+
217	+	if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
218	+	if (simParams_->haveSwitchingRadius()){
219	+	sprintf(painCave.errMsg,
220	+	"ForceManager::setupCutoffs : DEPRECATED ERROR MESSAGE\n"
221	+	"\tA value was set for the switchingRadius\n"
222	+	"\teven though the electrostaticSummationMethod was\n"
223	+	"\tset to %s\n", myMethod.c_str());
224	+	painCave.severity = OPENMD_WARNING;
225	+	painCave.isFatal = 1;
226	+	simError();
227	+	}
228	+	}
229	+	if (abs(rCut_ - rSwitch_) < 0.0001) {
230	+	if (cutoffMethod_ == SHIFTED_FORCE) {
231	+	sprintf(painCave.errMsg,
232	+	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
233	+	"\tcutoffRadius and switchingRadius are set to the\n"
234	+	"\tsame value.  OpenMD will use shifted force\n"
235	+	"\tpotentials instead of switching functions.\n");
236	+	painCave.isFatal = 0;
237	+	painCave.severity = OPENMD_WARNING;
238	+	simError();
239	+	} else {
240	+	cutoffMethod_ = SHIFTED_POTENTIAL;
241	+	sprintf(painCave.errMsg,
242	+	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
243	+	"\tcutoffRadius and switchingRadius are set to the\n"
244	+	"\tsame value.  OpenMD will use shifted potentials\n"
245	+	"\tinstead of switching functions.\n");
246	+	painCave.isFatal = 0;
247	+	painCave.severity = OPENMD_WARNING;
248	+	simError();
249	+	}
250	+	}
251	+	}
252	+	}
253	+	}
254	+
255	+	map<string, CutoffPolicy> stringToCutoffPolicy;
256	+	stringToCutoffPolicy["MIX"] = MIX;
257	+	stringToCutoffPolicy["MAX"] = MAX;
258	+	stringToCutoffPolicy["TRADITIONAL"] = TRADITIONAL;
259	+
260	+	string cutPolicy;
261	+	if (forceFieldOptions_.haveCutoffPolicy()){
262	+	cutPolicy = forceFieldOptions_.getCutoffPolicy();
263	+	}else if (simParams_->haveCutoffPolicy()) {
264	+	cutPolicy = simParams_->getCutoffPolicy();
265	+	}
266	+
267	+	if (!cutPolicy.empty()){
268	+	toUpper(cutPolicy);
269	+	map<string, CutoffPolicy>::iterator i;
270	+	i = stringToCutoffPolicy.find(cutPolicy);
271	+
272	+	if (i == stringToCutoffPolicy.end()) {
273	+	sprintf(painCave.errMsg,
274	+	"ForceManager::setupCutoffs: Could not find chosen cutoffPolicy %s\n"
275	+	"\tShould be one of: "
276	+	"MIX, MAX, or TRADITIONAL\n",
277	+	cutPolicy.c_str());
278	+	painCave.isFatal = 1;
279	+	painCave.severity = OPENMD_ERROR;
280	+	simError();
281	+	} else {
282	+	cutoffPolicy_ = i->second;
283	+	}
284	+	} else {
285	+	sprintf(painCave.errMsg,
286	+	"ForceManager::setupCutoffs: No value was set for the cutoffPolicy.\n"
287	+	"\tOpenMD will use TRADITIONAL.\n");
288	+	painCave.isFatal = 0;
289	+	painCave.severity = OPENMD_INFO;
290	+	simError();
291	+	cutoffPolicy_ = TRADITIONAL;
292	+	}
293	+
294	+	fDecomp_->setCutoffPolicy(cutoffPolicy_);
295	+
296	+	// create the switching function object:
297	+
298	+	switcher_ = new SwitchingFunction();
299	+
300	+	if (cutoffMethod_ == SWITCHED) {
301	+	if (simParams_->haveSwitchingRadius()) {
302	+	rSwitch_ = simParams_->getSwitchingRadius();
303	+	if (rSwitch_ > rCut_) {
304	+	sprintf(painCave.errMsg,
305	+	"ForceManager::setupCutoffs: switchingRadius (%f) is larger "
306	+	"than the cutoffRadius(%f)\n", rSwitch_, rCut_);
307	+	painCave.isFatal = 1;
308	+	painCave.severity = OPENMD_ERROR;
309	+	simError();
310	+	}
311	+	} else {
312	+	rSwitch_ = 0.85 * rCut_;
313	+	sprintf(painCave.errMsg,
314	+	"ForceManager::setupCutoffs: No value was set for the switchingRadius.\n"
315	+	"\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
316	+	"\tswitchingRadius = %f. for this simulation\n", rSwitch_);
317	+	painCave.isFatal = 0;
318	+	painCave.severity = OPENMD_WARNING;
319	+	simError();
320	+	}
321	+	} else {
322	+	if (mdFileVersion > 1) {
323	+	// throw an error if we define a switching radius and don't need one.
324	+	// older file versions should not do this.
325	+	if (simParams_->haveSwitchingRadius()) {
326	+	map<string, CutoffMethod>::const_iterator it;
327	+	string theMeth;
328	+	for (it = stringToCutoffMethod.begin();
329	+	it != stringToCutoffMethod.end(); ++it) {
330	+	if (it->second == cutoffMethod_) {
331	+	theMeth = it->first;
332	+	break;
333	+	}
334	+	}
335	+	sprintf(painCave.errMsg,
336	+	"ForceManager::setupCutoffs: the cutoffMethod (%s)\n"
337	+	"\tis not set to SWITCHED, so switchingRadius value\n"
338	+	"\twill be ignored for this simulation\n", theMeth.c_str());
339	+	painCave.isFatal = 0;
340	+	painCave.severity = OPENMD_WARNING;
341	+	simError();
342	+	}
343	+	}
344	+	rSwitch_ = rCut_;
345	+	}
346	+
347	+	// Default to cubic switching function.
348	+	sft_ = cubic;
349	+	if (simParams_->haveSwitchingFunctionType()) {
350	+	string funcType = simParams_->getSwitchingFunctionType();
351	+	toUpper(funcType);
352	+	if (funcType == "CUBIC") {
353	+	sft_ = cubic;
354	+	} else {
355	+	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
356	+	sft_ = fifth_order_poly;
357	+	} else {
358	+	// throw error
359	+	sprintf( painCave.errMsg,
360	+	"ForceManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
361	+	"\tswitchingFunctionType must be one of: "
362	+	"\"cubic\" or \"fifth_order_polynomial\".",
363	+	funcType.c_str() );
364	+	painCave.isFatal = 1;
365	+	painCave.severity = OPENMD_ERROR;
366	+	simError();
367	+	}
368	+	}
369	+	}
370	+	switcher_->setSwitchType(sft_);
371	+	switcher_->setSwitch(rSwitch_, rCut_);
372	+	interactionMan_->setSwitchingRadius(rSwitch_);
373		}
374
375	+
376	+
377	+
378	+	void ForceManager::initialize() {
379	+
380	+	if (!info_->isTopologyDone()) {
381	+
382	+	info_->update();
383	+	interactionMan_->setSimInfo(info_);
384	+	interactionMan_->initialize();
385	+
386	+	// We want to delay the cutoffs until after the interaction
387	+	// manager has set up the atom-atom interactions so that we can
388	+	// query them for suggested cutoff values
389	+	setupCutoffs();
390	+
391	+	info_->prepareTopology();
392	+
393	+	doParticlePot_ = info_->getSimParams()->getOutputParticlePotential();
394	+	doHeatFlux_ = info_->getSimParams()->getPrintHeatFlux();
395	+	if (doHeatFlux_) doParticlePot_ = true;
396	+
397	+	}
398	+
399	+	ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
400	+
401	+	// Force fields can set options on how to scale van der Waals and
402	+	// electrostatic interactions for atoms connected via bonds, bends
403	+	// and torsions in this case the topological distance between
404	+	// atoms is:
405	+	// 0 = topologically unconnected
406	+	// 1 = bonded together
407	+	// 2 = connected via a bend
408	+	// 3 = connected via a torsion
409	+
410	+	vdwScale_.reserve(4);
411	+	fill(vdwScale_.begin(), vdwScale_.end(), 0.0);
412	+
413	+	electrostaticScale_.reserve(4);
414	+	fill(electrostaticScale_.begin(), electrostaticScale_.end(), 0.0);
415	+
416	+	vdwScale_[0] = 1.0;
417	+	vdwScale_[1] = fopts.getvdw12scale();
418	+	vdwScale_[2] = fopts.getvdw13scale();
419	+	vdwScale_[3] = fopts.getvdw14scale();
420	+
421	+	electrostaticScale_[0] = 1.0;
422	+	electrostaticScale_[1] = fopts.getelectrostatic12scale();
423	+	electrostaticScale_[2] = fopts.getelectrostatic13scale();
424	+	electrostaticScale_[3] = fopts.getelectrostatic14scale();
425	+
426	+	fDecomp_->distributeInitialData();
427	+
428	+	initialized_ = true;
429	+
430	+	}
431	+
432	+	void ForceManager::calcForces() {
433	+
434	+	if (!initialized_) initialize();
435	+
436	+	preCalculation();
437	+	shortRangeInteractions();
438	+	longRangeInteractions();
439	+	postCalculation();
440	+	}
441	+
442		void ForceManager::preCalculation() {
443		SimInfo::MoleculeIterator mi;
444		Molecule* mol;
#	Line 78 | Line 446 | namespace oopse {
446		Atom* atom;
447		Molecule::RigidBodyIterator rbIter;
448		RigidBody* rb;
449	+	Molecule::CutoffGroupIterator ci;
450	+	CutoffGroup* cg;
451
452	<	// forces are zeroed here, before any are accumulated.
453	<	// NOTE: do not rezero the forces in Fortran.
454	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
455	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
452	>	// forces and potentials are zeroed here, before any are
453	>	// accumulated.
454	>
455	>	Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
456	>
457	>	snap->setBondPotential(0.0);
458	>	snap->setBendPotential(0.0);
459	>	snap->setTorsionPotential(0.0);
460	>	snap->setInversionPotential(0.0);
461	>
462	>	potVec zeroPot(0.0);
463	>	snap->setLongRangePotential(zeroPot);
464	>	snap->setExcludedPotentials(zeroPot);
465	>
466	>	snap->setRestraintPotential(0.0);
467	>	snap->setRawPotential(0.0);
468	>
469	>	for (mol = info_->beginMolecule(mi); mol != NULL;
470	>	mol = info_->nextMolecule(mi)) {
471	>	for(atom = mol->beginAtom(ai); atom != NULL;
472	>	atom = mol->nextAtom(ai)) {
473		atom->zeroForcesAndTorques();
474		}
475	<
475	>
476		//change the positions of atoms which belong to the rigidbodies
477	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
477	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
478	>	rb = mol->nextRigidBody(rbIter)) {
479		rb->zeroForcesAndTorques();
480		}
481	+
482	+	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
483	+	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
484	+	cg = mol->nextCutoffGroup(ci)) {
485	+	//calculate the center of mass of cutoff group
486	+	cg->updateCOM();
487	+	}
488	+	}
489		}
490
491	+	// Zero out the stress tensor
492	+	stressTensor *= 0.0;
493	+	// Zero out the heatFlux
494	+	fDecomp_->setHeatFlux( Vector3d(0.0) );
495		}
496	<
497	<	void ForceManager::calcShortRangeInteraction() {
496	>
497	>	void ForceManager::shortRangeInteractions() {
498		Molecule* mol;
499		RigidBody* rb;
500		Bond* bond;
501		Bend* bend;
502		Torsion* torsion;
503	+	Inversion* inversion;
504		SimInfo::MoleculeIterator mi;
505		Molecule::RigidBodyIterator rbIter;
506		Molecule::BondIterator bondIter;;
507		Molecule::BendIterator  bendIter;
508		Molecule::TorsionIterator  torsionIter;
509	+	Molecule::InversionIterator  inversionIter;
510	+	RealType bondPotential = 0.0;
511	+	RealType bendPotential = 0.0;
512	+	RealType torsionPotential = 0.0;
513	+	RealType inversionPotential = 0.0;
514
515		//calculate short range interactions
516	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
516	>	for (mol = info_->beginMolecule(mi); mol != NULL;
517	>	mol = info_->nextMolecule(mi)) {
518
519		//change the positions of atoms which belong to the rigidbodies
520	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
521	<	rb->updateAtoms();
520	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
521	>	rb = mol->nextRigidBody(rbIter)) {
522	>	rb->updateAtoms();
523		}
524
525	<	for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
526	<	bond->calcForce();
525	>	for (bond = mol->beginBond(bondIter); bond != NULL;
526	>	bond = mol->nextBond(bondIter)) {
527	>	bond->calcForce(doParticlePot_);
528	>	bondPotential += bond->getPotential();
529		}
530
531	<	for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
532	<	bend->calcForce();
533	<	}
534	<
535	<	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
536	<	torsion->calcForce();
531	>	for (bend = mol->beginBend(bendIter); bend != NULL;
532	>	bend = mol->nextBend(bendIter)) {
533	>
534	>	RealType angle;
535	>	bend->calcForce(angle, doParticlePot_);
536	>	RealType currBendPot = bend->getPotential();
537	>
538	>	bendPotential += bend->getPotential();
539	>	map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
540	>	if (i == bendDataSets.end()) {
541	>	BendDataSet dataSet;
542	>	dataSet.prev.angle = dataSet.curr.angle = angle;
543	>	dataSet.prev.potential = dataSet.curr.potential = currBendPot;
544	>	dataSet.deltaV = 0.0;
545	>	bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend,
546	>	dataSet));
547	>	}else {
548	>	i->second.prev.angle = i->second.curr.angle;
549	>	i->second.prev.potential = i->second.curr.potential;
550	>	i->second.curr.angle = angle;
551	>	i->second.curr.potential = currBendPot;
552	>	i->second.deltaV =  fabs(i->second.curr.potential -
553	>	i->second.prev.potential);
554	>	}
555		}
556	<
556	>
557	>	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL;
558	>	torsion = mol->nextTorsion(torsionIter)) {
559	>	RealType angle;
560	>	torsion->calcForce(angle, doParticlePot_);
561	>	RealType currTorsionPot = torsion->getPotential();
562	>	torsionPotential += torsion->getPotential();
563	>	map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
564	>	if (i == torsionDataSets.end()) {
565	>	TorsionDataSet dataSet;
566	>	dataSet.prev.angle = dataSet.curr.angle = angle;
567	>	dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
568	>	dataSet.deltaV = 0.0;
569	>	torsionDataSets.insert(map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
570	>	}else {
571	>	i->second.prev.angle = i->second.curr.angle;
572	>	i->second.prev.potential = i->second.curr.potential;
573	>	i->second.curr.angle = angle;
574	>	i->second.curr.potential = currTorsionPot;
575	>	i->second.deltaV =  fabs(i->second.curr.potential -
576	>	i->second.prev.potential);
577	>	}
578	>	}
579	>
580	>	for (inversion = mol->beginInversion(inversionIter);
581	>	inversion != NULL;
582	>	inversion = mol->nextInversion(inversionIter)) {
583	>	RealType angle;
584	>	inversion->calcForce(angle, doParticlePot_);
585	>	RealType currInversionPot = inversion->getPotential();
586	>	inversionPotential += inversion->getPotential();
587	>	map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
588	>	if (i == inversionDataSets.end()) {
589	>	InversionDataSet dataSet;
590	>	dataSet.prev.angle = dataSet.curr.angle = angle;
591	>	dataSet.prev.potential = dataSet.curr.potential = currInversionPot;
592	>	dataSet.deltaV = 0.0;
593	>	inversionDataSets.insert(map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
594	>	}else {
595	>	i->second.prev.angle = i->second.curr.angle;
596	>	i->second.prev.potential = i->second.curr.potential;
597	>	i->second.curr.angle = angle;
598	>	i->second.curr.potential = currInversionPot;
599	>	i->second.deltaV =  fabs(i->second.curr.potential -
600	>	i->second.prev.potential);
601	>	}
602	>	}
603		}
130	–
604
605	<	double bondPotential = 0.0;
606	<	double bendPotential = 0.0;
607	<	double torsionPotential = 0.0;
605	>	#ifdef IS_MPI
606	>	// Collect from all nodes.  This should eventually be moved into a
607	>	// SystemDecomposition, but this is a better place than in
608	>	// Thermo to do the collection.
609	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bondPotential, 1, MPI::REALTYPE,
610	>	MPI::SUM);
611	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bendPotential, 1, MPI::REALTYPE,
612	>	MPI::SUM);
613	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &torsionPotential, 1,
614	>	MPI::REALTYPE, MPI::SUM);
615	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &inversionPotential, 1,
616	>	MPI::REALTYPE, MPI::SUM);
617	>	#endif
618
619	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
619	>	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
620
621	<	for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
622	<	bondPotential += bond->getPotential();
623	<	}
621	>	curSnapshot->setBondPotential(bondPotential);
622	>	curSnapshot->setBendPotential(bendPotential);
623	>	curSnapshot->setTorsionPotential(torsionPotential);
624	>	curSnapshot->setInversionPotential(inversionPotential);
625	>
626	>	// RealType shortRangePotential = bondPotential + bendPotential +
627	>	//   torsionPotential +  inversionPotential;
628
629	<	for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
630	<	bendPotential += bend->getPotential();
631	<	}
629	>	// curSnapshot->setShortRangePotential(shortRangePotential);
630	>	}
631	>
632	>	void ForceManager::longRangeInteractions() {
633
146	–	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
147	–	torsionPotential += torsion->getPotential();
148	–	}
634
150	–	}
151	–
152	–	double  shortRangePotential = bondPotential + bendPotential + torsionPotential;
635		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
636	<	curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
637	<	curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
156	<	curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
157	<	curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
158	<
159	<	}
636	>	DataStorage* config = &(curSnapshot->atomData);
637	>	DataStorage* cgConfig = &(curSnapshot->cgData);
638
161	–	void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
162	–	Snapshot* curSnapshot;
163	–	DataStorage* config;
164	–	double* frc;
165	–	double* pos;
166	–	double* trq;
167	–	double* A;
168	–	double* electroFrame;
169	–	double* rc;
170	–
171	–	//get current snapshot from SimInfo
172	–	curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
173	–
174	–	//get array pointers
175	–	config = &(curSnapshot->atomData);
176	–	frc = config->getArrayPointer(DataStorage::dslForce);
177	–	pos = config->getArrayPointer(DataStorage::dslPosition);
178	–	trq = config->getArrayPointer(DataStorage::dslTorque);
179	–	A   = config->getArrayPointer(DataStorage::dslAmat);
180	–	electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
181	–
639		//calculate the center of mass of cutoff group
640	+
641		SimInfo::MoleculeIterator mi;
642		Molecule* mol;
643		Molecule::CutoffGroupIterator ci;
644		CutoffGroup* cg;
187	–	Vector3d com;
188	–	std::vector<Vector3d> rcGroup;
645
646	<	if(info_->getNCutoffGroups() > 0){
647	<
648	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
649	<	for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
650	<	cg->getCOM(com);
651	<	rcGroup.push_back(com);
646	>	if(info_->getNCutoffGroups() > 0){
647	>	for (mol = info_->beginMolecule(mi); mol != NULL;
648	>	mol = info_->nextMolecule(mi)) {
649	>	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
650	>	cg = mol->nextCutoffGroup(ci)) {
651	>	cg->updateCOM();
652		}
653	<	}// end for (mol)
198	<
199	<	rc = rcGroup[0].getArrayPointer();
653	>	}
654		} else {
655	<	// center of mass of the group is the same as position of the atom  if cutoff group does not exist
656	<	rc = pos;
655	>	// center of mass of the group is the same as position of the atom
656	>	// if cutoff group does not exist
657	>	cgConfig->position = config->position;
658	>	cgConfig->velocity = config->velocity;
659		}
660	<
661	<	//initialize data before passing to fortran
662	<	double longRangePotential[LR_POT_TYPES];
207	<	double lrPot = 0.0;
660	>
661	>	fDecomp_->zeroWorkArrays();
662	>	fDecomp_->distributeData();
663
664	<	Mat3x3d tau;
665	<	short int passedCalcPot = needPotential;
666	<	short int passedCalcStress = needStress;
667	<	int isError = 0;
664	>	int cg1, cg2, atom1, atom2, topoDist;
665	>	Vector3d d_grp, dag, d, gvel2, vel2;
666	>	RealType rgrpsq, rgrp, r2, r;
667	>	RealType electroMult, vdwMult;
668	>	RealType vij;
669	>	Vector3d fij, fg, f1;
670	>	tuple3<RealType, RealType, RealType> cuts;
671	>	RealType rCutSq;
672	>	bool in_switching_region;
673	>	RealType sw, dswdr, swderiv;
674	>	vector<int> atomListColumn, atomListRow, atomListLocal;
675	>	InteractionData idat;
676	>	SelfData sdat;
677	>	RealType mf;
678	>	RealType vpair;
679	>	RealType dVdFQ1(0.0);
680	>	RealType dVdFQ2(0.0);
681	>	potVec longRangePotential(0.0);
682	>	potVec workPot(0.0);
683	>	potVec exPot(0.0);
684	>	vector<int>::iterator ia, jb;
685
686	<	for (int i=0; i<LR_POT_TYPES;i++){
687	<	longRangePotential[i]=0.0; //Initialize array
688	<	}
686	>	int loopStart, loopEnd;
687	>
688	>	idat.vdwMult = &vdwMult;
689	>	idat.electroMult = &electroMult;
690	>	idat.pot = &workPot;
691	>	idat.excludedPot = &exPot;
692	>	sdat.pot = fDecomp_->getEmbeddingPotential();
693	>	sdat.excludedPot = fDecomp_->getExcludedSelfPotential();
694	>	idat.vpair = &vpair;
695	>	idat.dVdFQ1 = &dVdFQ1;
696	>	idat.dVdFQ2 = &dVdFQ2;
697	>	idat.f1 = &f1;
698	>	idat.sw = &sw;
699	>	idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
700	>	idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
701	>	idat.doParticlePot = doParticlePot_;
702	>	sdat.doParticlePot = doParticlePot_;
703	>
704	>	loopEnd = PAIR_LOOP;
705	>	if (info_->requiresPrepair() ) {
706	>	loopStart = PREPAIR_LOOP;
707	>	} else {
708	>	loopStart = PAIR_LOOP;
709	>	}
710	>	for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
711	>
712	>	if (iLoop == loopStart) {
713	>	bool update_nlist = fDecomp_->checkNeighborList();
714	>	if (update_nlist)
715	>	neighborList = fDecomp_->buildNeighborList();
716	>	}
717	>
718	>	for (vector<pair<int, int> >::iterator it = neighborList.begin();
719	>	it != neighborList.end(); ++it) {
720	>
721	>	cg1 = (*it).first;
722	>	cg2 = (*it).second;
723	>
724	>	cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
725
726	+	d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
727
728	+	curSnapshot->wrapVector(d_grp);
729	+	rgrpsq = d_grp.lengthSquare();
730	+	rCutSq = cuts.second;
731
732	<	doForceLoop( pos,
733	<	rc,
734	<	A,
735	<	electroFrame,
736	<	frc,
737	<	trq,
738	<	tau.getArrayPointer(),
739	<	longRangePotential,
740	<	&passedCalcPot,
229	<	&passedCalcStress,
230	<	&isError );
732	>	if (rgrpsq < rCutSq) {
733	>	idat.rcut = &cuts.first;
734	>	if (iLoop == PAIR_LOOP) {
735	>	vij = 0.0;
736	>	fij = V3Zero;
737	>	}
738	>
739	>	in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
740	>	rgrp);
741
742	<	if( isError ){
743	<	sprintf( painCave.errMsg,
744	<	"Error returned from the fortran force calculation.\n" );
745	<	painCave.isFatal = 1;
746	<	simError();
742	>	atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
743	>	atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
744	>
745	>	if (doHeatFlux_)
746	>	gvel2 = fDecomp_->getGroupVelocityColumn(cg2);
747	>
748	>	for (ia = atomListRow.begin();
749	>	ia != atomListRow.end(); ++ia) {
750	>	atom1 = (*ia);
751	>
752	>	for (jb = atomListColumn.begin();
753	>	jb != atomListColumn.end(); ++jb) {
754	>	atom2 = (*jb);
755	>
756	>	if (!fDecomp_->skipAtomPair(atom1, atom2, cg1, cg2)) {
757	>
758	>	vpair = 0.0;
759	>	workPot = 0.0;
760	>	exPot = 0.0;
761	>	f1 = V3Zero;
762	>	dVdFQ1 = 0.0;
763	>	dVdFQ2 = 0.0;
764	>
765	>	fDecomp_->fillInteractionData(idat, atom1, atom2);
766	>
767	>	topoDist = fDecomp_->getTopologicalDistance(atom1, atom2);
768	>	vdwMult = vdwScale_[topoDist];
769	>	electroMult = electrostaticScale_[topoDist];
770	>
771	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
772	>	idat.d = &d_grp;
773	>	idat.r2 = &rgrpsq;
774	>	if (doHeatFlux_)
775	>	vel2 = gvel2;
776	>	} else {
777	>	d = fDecomp_->getInteratomicVector(atom1, atom2);
778	>	curSnapshot->wrapVector( d );
779	>	r2 = d.lengthSquare();
780	>	idat.d = &d;
781	>	idat.r2 = &r2;
782	>	if (doHeatFlux_)
783	>	vel2 = fDecomp_->getAtomVelocityColumn(atom2);
784	>	}
785	>
786	>	r = sqrt( *(idat.r2) );
787	>	idat.rij = &r;
788	>
789	>	if (iLoop == PREPAIR_LOOP) {
790	>	interactionMan_->doPrePair(idat);
791	>	} else {
792	>	interactionMan_->doPair(idat);
793	>	fDecomp_->unpackInteractionData(idat, atom1, atom2);
794	>	vij += vpair;
795	>	fij += f1;
796	>	stressTensor -= outProduct( *(idat.d), f1);
797	>	if (doHeatFlux_)
798	>	fDecomp_->addToHeatFlux(*(idat.d) * dot(f1, vel2));
799	>	}
800	>	}
801	>	}
802	>	}
803	>
804	>	if (iLoop == PAIR_LOOP) {
805	>	if (in_switching_region) {
806	>	swderiv = vij * dswdr / rgrp;
807	>	fg = swderiv * d_grp;
808	>	fij += fg;
809	>
810	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
811	>	stressTensor -= outProduct( *(idat.d), fg);
812	>	if (doHeatFlux_)
813	>	fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2));
814	>
815	>	}
816	>
817	>	for (ia = atomListRow.begin();
818	>	ia != atomListRow.end(); ++ia) {
819	>	atom1 = (*ia);
820	>	mf = fDecomp_->getMassFactorRow(atom1);
821	>	// fg is the force on atom ia due to cutoff group's
822	>	// presence in switching region
823	>	fg = swderiv * d_grp * mf;
824	>	fDecomp_->addForceToAtomRow(atom1, fg);
825	>	if (atomListRow.size() > 1) {
826	>	if (info_->usesAtomicVirial()) {
827	>	// find the distance between the atom
828	>	// and the center of the cutoff group:
829	>	dag = fDecomp_->getAtomToGroupVectorRow(atom1, cg1);
830	>	stressTensor -= outProduct(dag, fg);
831	>	if (doHeatFlux_)
832	>	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
833	>	}
834	>	}
835	>	}
836	>	for (jb = atomListColumn.begin();
837	>	jb != atomListColumn.end(); ++jb) {
838	>	atom2 = (*jb);
839	>	mf = fDecomp_->getMassFactorColumn(atom2);
840	>	// fg is the force on atom jb due to cutoff group's
841	>	// presence in switching region
842	>	fg = -swderiv * d_grp * mf;
843	>	fDecomp_->addForceToAtomColumn(atom2, fg);
844	>
845	>	if (atomListColumn.size() > 1) {
846	>	if (info_->usesAtomicVirial()) {
847	>	// find the distance between the atom
848	>	// and the center of the cutoff group:
849	>	dag = fDecomp_->getAtomToGroupVectorColumn(atom2, cg2);
850	>	stressTensor -= outProduct(dag, fg);
851	>	if (doHeatFlux_)
852	>	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
853	>	}
854	>	}
855	>	}
856	>	}
857	>	//if (!info_->usesAtomicVirial()) {
858	>	//  stressTensor -= outProduct(d_grp, fij);
859	>	//  if (doHeatFlux_)
860	>	//     fDecomp_->addToHeatFlux( d_grp * dot(fij, vel2));
861	>	//}
862	>	}
863	>	}
864	>	}
865	>
866	>	if (iLoop == PREPAIR_LOOP) {
867	>	if (info_->requiresPrepair()) {
868	>
869	>	fDecomp_->collectIntermediateData();
870	>
871	>	for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
872	>	fDecomp_->fillSelfData(sdat, atom1);
873	>	interactionMan_->doPreForce(sdat);
874	>	}
875	>
876	>	fDecomp_->distributeIntermediateData();
877	>
878	>	}
879	>	}
880		}
881	<	for (int i=0; i<LR_POT_TYPES;i++){
882	<	lrPot += longRangePotential[i]; //Quick hack
881	>
882	>	// collects pairwise information
883	>	fDecomp_->collectData();
884	>
885	>	if (info_->requiresSelfCorrection()) {
886	>	for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
887	>	fDecomp_->fillSelfData(sdat, atom1);
888	>	interactionMan_->doSelfCorrection(sdat);
889	>	}
890		}
891
892	<	//store the tau and long range potential
893	<	curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
244	<	//  curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
245	<	curSnapshot->statData.setTau(tau);
246	<	}
892	>	// collects single-atom information
893	>	fDecomp_->collectSelfData();
894
895	+	longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
896	+	*(fDecomp_->getPairwisePotential());
897
898	+	curSnapshot->setLongRangePotential(longRangePotential);
899	+
900	+	curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) +
901	+	*(fDecomp_->getExcludedPotential()));
902	+
903	+	}
904	+
905	+
906		void ForceManager::postCalculation() {
907		SimInfo::MoleculeIterator mi;
908		Molecule* mol;
909		Molecule::RigidBodyIterator rbIter;
910		RigidBody* rb;
911	<
911	>	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
912	>
913		// collect the atomic forces onto rigid bodies
914	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
915	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
916	<	rb->calcForcesAndTorques();
914	>
915	>	for (mol = info_->beginMolecule(mi); mol != NULL;
916	>	mol = info_->nextMolecule(mi)) {
917	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
918	>	rb = mol->nextRigidBody(rbIter)) {
919	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
920	>	stressTensor += rbTau;
921		}
922		}
923	<
923	>
924	>	#ifdef IS_MPI
925	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9,
926	>	MPI::REALTYPE, MPI::SUM);
927	>	#endif
928	>	curSnapshot->setStressTensor(stressTensor);
929	>
930		}
931
932	<	} //end namespace oopse
932	>	} //end namespace OpenMD

Comparing:
trunk/src/brains/ForceManager.cpp (property svn:keywords), Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
branches/development/src/brains/ForceManager.cpp (property svn:keywords), Revision 1767 by gezelter, Fri Jul 6 22:01:58 2012 UTC

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