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

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trunk/src/brains/ForceManager.cpp (file contents), Revision 1215 by xsun, Wed Jan 23 21:22:37 2008 UTC vs.
branches/development/src/brains/ForceManager.cpp (file contents), Revision 1755 by gezelter, Thu Jun 14 01:58:35 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		#include "primitives/Bond.hpp"
57		#include "primitives/Bend.hpp"
58	<	namespace oopse {
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	>	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	>	/**
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	<	if (!info_->isFortranInitialized()) {
111	<	info_->update();
112	<	}
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	<	preCalculation();
116	<
117	<	calcShortRangeInteraction();
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(needStress);
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 80 | 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.
86	<
453	>
454		for (mol = info_->beginMolecule(mi); mol != NULL;
455		mol = info_->nextMolecule(mi)) {
456	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
456	>	for(atom = mol->beginAtom(ai); atom != NULL;
457	>	atom = mol->nextAtom(ai)) {
458		atom->zeroForcesAndTorques();
459		}
460
#	Line 95 | Line 463 | namespace oopse {
463		rb = mol->nextRigidBody(rbIter)) {
464		rb->zeroForcesAndTorques();
465		}
466	+
467	+	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
468	+	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
469	+	cg = mol->nextCutoffGroup(ci)) {
470	+	//calculate the center of mass of cutoff group
471	+	cg->updateCOM();
472	+	}
473	+	}
474		}
475
476		// Zero out the stress tensor
477	<	tau *= 0.0;
478	<
477	>	stressTensor *= 0.0;
478	>	// Zero out the heatFlux
479	>	fDecomp_->setHeatFlux( Vector3d(0.0) );
480		}
481
482	<	void ForceManager::calcShortRangeInteraction() {
482	>	void ForceManager::shortRangeInteractions() {
483		Molecule* mol;
484		RigidBody* rb;
485		Bond* bond;
486		Bend* bend;
487		Torsion* torsion;
488	+	Inversion* inversion;
489		SimInfo::MoleculeIterator mi;
490		Molecule::RigidBodyIterator rbIter;
491		Molecule::BondIterator bondIter;;
492		Molecule::BendIterator  bendIter;
493		Molecule::TorsionIterator  torsionIter;
494	+	Molecule::InversionIterator  inversionIter;
495		RealType bondPotential = 0.0;
496		RealType bendPotential = 0.0;
497		RealType torsionPotential = 0.0;
498	+	RealType inversionPotential = 0.0;
499
500		//calculate short range interactions
501		for (mol = info_->beginMolecule(mi); mol != NULL;
#	Line 129 | Line 509 | namespace oopse {
509
510		for (bond = mol->beginBond(bondIter); bond != NULL;
511		bond = mol->nextBond(bondIter)) {
512	<	bond->calcForce();
512	>	bond->calcForce(doParticlePot_);
513		bondPotential += bond->getPotential();
514		}
515
#	Line 137 | Line 517 | namespace oopse {
517		bend = mol->nextBend(bendIter)) {
518
519		RealType angle;
520	<	bend->calcForce(angle);
520	>	bend->calcForce(angle, doParticlePot_);
521		RealType currBendPot = bend->getPotential();
522	+
523		bendPotential += bend->getPotential();
524	<	std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
524	>	map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
525		if (i == bendDataSets.end()) {
526		BendDataSet dataSet;
527		dataSet.prev.angle = dataSet.curr.angle = angle;
528		dataSet.prev.potential = dataSet.curr.potential = currBendPot;
529		dataSet.deltaV = 0.0;
530	<	bendDataSets.insert(std::map<Bend*, BendDataSet>::value_type(bend, dataSet));
530	>	bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend,
531	>	dataSet));
532		}else {
533		i->second.prev.angle = i->second.curr.angle;
534		i->second.prev.potential = i->second.curr.potential;
#	Line 160 | Line 542 | namespace oopse {
542		for (torsion = mol->beginTorsion(torsionIter); torsion != NULL;
543		torsion = mol->nextTorsion(torsionIter)) {
544		RealType angle;
545	<	torsion->calcForce(angle);
545	>	torsion->calcForce(angle, doParticlePot_);
546		RealType currTorsionPot = torsion->getPotential();
547		torsionPotential += torsion->getPotential();
548	<	std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
548	>	map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
549		if (i == torsionDataSets.end()) {
550		TorsionDataSet dataSet;
551		dataSet.prev.angle = dataSet.curr.angle = angle;
552		dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
553		dataSet.deltaV = 0.0;
554	<	torsionDataSets.insert(std::map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
554	>	torsionDataSets.insert(map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
555		}else {
556		i->second.prev.angle = i->second.curr.angle;
557		i->second.prev.potential = i->second.curr.potential;
#	Line 179 | Line 561 | namespace oopse {
561		i->second.prev.potential);
562		}
563		}
564	+
565	+	for (inversion = mol->beginInversion(inversionIter);
566	+	inversion != NULL;
567	+	inversion = mol->nextInversion(inversionIter)) {
568	+	RealType angle;
569	+	inversion->calcForce(angle, doParticlePot_);
570	+	RealType currInversionPot = inversion->getPotential();
571	+	inversionPotential += inversion->getPotential();
572	+	map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
573	+	if (i == inversionDataSets.end()) {
574	+	InversionDataSet dataSet;
575	+	dataSet.prev.angle = dataSet.curr.angle = angle;
576	+	dataSet.prev.potential = dataSet.curr.potential = currInversionPot;
577	+	dataSet.deltaV = 0.0;
578	+	inversionDataSets.insert(map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
579	+	}else {
580	+	i->second.prev.angle = i->second.curr.angle;
581	+	i->second.prev.potential = i->second.curr.potential;
582	+	i->second.curr.angle = angle;
583	+	i->second.curr.potential = currInversionPot;
584	+	i->second.deltaV =  fabs(i->second.curr.potential -
585	+	i->second.prev.potential);
586	+	}
587	+	}
588		}
589
590		RealType  shortRangePotential = bondPotential + bendPotential +
591	<	torsionPotential;
591	>	torsionPotential +  inversionPotential;
592		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
593		curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
594		curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
595		curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
596		curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
597	<
597	>	curSnapshot->statData[Stats::INVERSION_POTENTIAL] = inversionPotential;
598		}
599
600	<	void ForceManager::calcLongRangeInteraction(bool needPotential,
195	<	bool needStress) {
196	<	Snapshot* curSnapshot;
197	<	DataStorage* config;
198	<	RealType* frc;
199	<	RealType* pos;
200	<	RealType* trq;
201	<	RealType* A;
202	<	RealType* electroFrame;
203	<	RealType* rc;
204	<
205	<	//get current snapshot from SimInfo
206	<	curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
207	<
208	<	//get array pointers
209	<	config = &(curSnapshot->atomData);
210	<	frc = config->getArrayPointer(DataStorage::dslForce);
211	<	pos = config->getArrayPointer(DataStorage::dslPosition);
212	<	trq = config->getArrayPointer(DataStorage::dslTorque);
213	<	A   = config->getArrayPointer(DataStorage::dslAmat);
214	<	electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
600	>	void ForceManager::longRangeInteractions() {
601
602	+
603	+	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
604	+	DataStorage* config = &(curSnapshot->atomData);
605	+	DataStorage* cgConfig = &(curSnapshot->cgData);
606	+
607		//calculate the center of mass of cutoff group
608	+
609		SimInfo::MoleculeIterator mi;
610		Molecule* mol;
611		Molecule::CutoffGroupIterator ci;
612		CutoffGroup* cg;
613	<	Vector3d com;
614	<	std::vector<Vector3d> rcGroup;
223	<
224	<	if(info_->getNCutoffGroups() > 0){
225	<
613	>
614	>	if(info_->getNCutoffGroups() > 0){
615		for (mol = info_->beginMolecule(mi); mol != NULL;
616		mol = info_->nextMolecule(mi)) {
617		for(cg = mol->beginCutoffGroup(ci); cg != NULL;
618		cg = mol->nextCutoffGroup(ci)) {
619	<	cg->getCOM(com);
231	<	rcGroup.push_back(com);
619	>	cg->updateCOM();
620		}
621	<	}// end for (mol)
234	<
235	<	rc = rcGroup[0].getArrayPointer();
621	>	}
622		} else {
623		// center of mass of the group is the same as position of the atom
624		// if cutoff group does not exist
625	<	rc = pos;
625	>	cgConfig->position = config->position;
626	>	cgConfig->velocity = config->velocity;
627		}
628	+
629	+	fDecomp_->zeroWorkArrays();
630	+	fDecomp_->distributeData();
631
632	<	//initialize data before passing to fortran
633	<	RealType longRangePotential[LR_POT_TYPES];
634	<	RealType lrPot = 0.0;
635	<	Vector3d totalDipole;
636	<	short int passedCalcPot = needPotential;
637	<	short int passedCalcStress = needStress;
638	<	int isError = 0;
632	>	int cg1, cg2, atom1, atom2, topoDist;
633	>	Vector3d d_grp, dag, d, gvel2, vel2;
634	>	RealType rgrpsq, rgrp, r2, r;
635	>	RealType electroMult, vdwMult;
636	>	RealType vij;
637	>	Vector3d fij, fg, f1;
638	>	tuple3<RealType, RealType, RealType> cuts;
639	>	RealType rCutSq;
640	>	bool in_switching_region;
641	>	RealType sw, dswdr, swderiv;
642	>	vector<int> atomListColumn, atomListRow, atomListLocal;
643	>	InteractionData idat;
644	>	SelfData sdat;
645	>	RealType mf;
646	>	RealType lrPot;
647	>	RealType vpair;
648	>	RealType dVdFQ1(0.0);
649	>	RealType dVdFQ2(0.0);
650	>	potVec longRangePotential(0.0);
651	>	potVec workPot(0.0);
652	>	vector<int>::iterator ia, jb;
653
654	<	for (int i=0; i<LR_POT_TYPES;i++){
655	<	longRangePotential[i]=0.0; //Initialize array
656	<	}
654	>	int loopStart, loopEnd;
655	>
656	>	idat.vdwMult = &vdwMult;
657	>	idat.electroMult = &electroMult;
658	>	idat.pot = &workPot;
659	>	sdat.pot = fDecomp_->getEmbeddingPotential();
660	>	idat.vpair = &vpair;
661	>	idat.dVdFQ1 = &dVdFQ1;
662	>	idat.dVdFQ2 = &dVdFQ2;
663	>	idat.f1 = &f1;
664	>	idat.sw = &sw;
665	>	idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
666	>	idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
667	>	idat.doParticlePot = doParticlePot_;
668	>	sdat.doParticlePot = doParticlePot_;
669
670	<	doForceLoop(pos,
671	<	rc,
672	<	A,
673	<	electroFrame,
674	<	frc,
259	<	trq,
260	<	tau.getArrayPointer(),
261	<	longRangePotential,
262	<	&passedCalcPot,
263	<	&passedCalcStress,
264	<	&isError );
265	<
266	<	if( isError ){
267	<	sprintf( painCave.errMsg,
268	<	"Error returned from the fortran force calculation.\n" );
269	<	painCave.isFatal = 1;
270	<	simError();
670	>	loopEnd = PAIR_LOOP;
671	>	if (info_->requiresPrepair() ) {
672	>	loopStart = PREPAIR_LOOP;
673	>	} else {
674	>	loopStart = PAIR_LOOP;
675		}
676	<	for (int i=0; i<LR_POT_TYPES;i++){
273	<	lrPot += longRangePotential[i]; //Quick hack
274	<	}
676	>	for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
677
678	<	// grab the simulation box dipole moment if specified
679	<	if (info_->getCalcBoxDipole()){
680	<	getAccumulatedBoxDipole(totalDipole.getArrayPointer());
681	<
682	<	curSnapshot->statData[Stats::BOX_DIPOLE_X] = totalDipole(0);
683	<	curSnapshot->statData[Stats::BOX_DIPOLE_Y] = totalDipole(1);
684	<	curSnapshot->statData[Stats::BOX_DIPOLE_Z] = totalDipole(2);
678	>	if (iLoop == loopStart) {
679	>	bool update_nlist = fDecomp_->checkNeighborList();
680	>	if (update_nlist)
681	>	neighborList = fDecomp_->buildNeighborList();
682	>	}
683	>
684	>	for (vector<pair<int, int> >::iterator it = neighborList.begin();
685	>	it != neighborList.end(); ++it) {
686	>
687	>	cg1 = (*it).first;
688	>	cg2 = (*it).second;
689	>
690	>	cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
691	>
692	>	d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
693	>
694	>	curSnapshot->wrapVector(d_grp);
695	>	rgrpsq = d_grp.lengthSquare();
696	>	rCutSq = cuts.second;
697	>
698	>	if (rgrpsq < rCutSq) {
699	>	idat.rcut = &cuts.first;
700	>	if (iLoop == PAIR_LOOP) {
701	>	vij = 0.0;
702	>	fij = V3Zero;
703	>	}
704	>
705	>	in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
706	>	rgrp);
707	>	atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
708	>	atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
709	>
710	>	if (doHeatFlux_)
711	>	gvel2 = fDecomp_->getGroupVelocityColumn(cg2);
712	>
713	>	for (ia = atomListRow.begin();
714	>	ia != atomListRow.end(); ++ia) {
715	>	atom1 = (*ia);
716	>
717	>	for (jb = atomListColumn.begin();
718	>	jb != atomListColumn.end(); ++jb) {
719	>	atom2 = (*jb);
720	>
721	>	if (!fDecomp_->skipAtomPair(atom1, atom2)) {
722	>	vpair = 0.0;
723	>	workPot = 0.0;
724	>	f1 = V3Zero;
725	>	dVdFQ1 = 0.0;
726	>	dVdFQ2 = 0.0;
727	>
728	>	fDecomp_->fillInteractionData(idat, atom1, atom2);
729	>
730	>	topoDist = fDecomp_->getTopologicalDistance(atom1, atom2);
731	>	vdwMult = vdwScale_[topoDist];
732	>	electroMult = electrostaticScale_[topoDist];
733	>
734	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
735	>	idat.d = &d_grp;
736	>	idat.r2 = &rgrpsq;
737	>	if (doHeatFlux_)
738	>	vel2 = gvel2;
739	>	} else {
740	>	d = fDecomp_->getInteratomicVector(atom1, atom2);
741	>	curSnapshot->wrapVector( d );
742	>	r2 = d.lengthSquare();
743	>	idat.d = &d;
744	>	idat.r2 = &r2;
745	>	if (doHeatFlux_)
746	>	vel2 = fDecomp_->getAtomVelocityColumn(atom2);
747	>	}
748	>
749	>	r = sqrt( *(idat.r2) );
750	>	idat.rij = &r;
751	>
752	>	if (iLoop == PREPAIR_LOOP) {
753	>	interactionMan_->doPrePair(idat);
754	>	} else {
755	>	interactionMan_->doPair(idat);
756	>	fDecomp_->unpackInteractionData(idat, atom1, atom2);
757	>	vij += vpair;
758	>	fij += f1;
759	>	stressTensor -= outProduct( *(idat.d), f1);
760	>	if (doHeatFlux_)
761	>	fDecomp_->addToHeatFlux(*(idat.d) * dot(f1, vel2));
762	>	}
763	>	}
764	>	}
765	>	}
766	>
767	>	if (iLoop == PAIR_LOOP) {
768	>	if (in_switching_region) {
769	>	swderiv = vij * dswdr / rgrp;
770	>	fg = swderiv * d_grp;
771	>	fij += fg;
772	>
773	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
774	>	stressTensor -= outProduct( *(idat.d), fg);
775	>	if (doHeatFlux_)
776	>	fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2));
777	>
778	>	}
779	>
780	>	for (ia = atomListRow.begin();
781	>	ia != atomListRow.end(); ++ia) {
782	>	atom1 = (*ia);
783	>	mf = fDecomp_->getMassFactorRow(atom1);
784	>	// fg is the force on atom ia due to cutoff group's
785	>	// presence in switching region
786	>	fg = swderiv * d_grp * mf;
787	>	fDecomp_->addForceToAtomRow(atom1, fg);
788	>	if (atomListRow.size() > 1) {
789	>	if (info_->usesAtomicVirial()) {
790	>	// find the distance between the atom
791	>	// and the center of the cutoff group:
792	>	dag = fDecomp_->getAtomToGroupVectorRow(atom1, cg1);
793	>	stressTensor -= outProduct(dag, fg);
794	>	if (doHeatFlux_)
795	>	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
796	>	}
797	>	}
798	>	}
799	>	for (jb = atomListColumn.begin();
800	>	jb != atomListColumn.end(); ++jb) {
801	>	atom2 = (*jb);
802	>	mf = fDecomp_->getMassFactorColumn(atom2);
803	>	// fg is the force on atom jb due to cutoff group's
804	>	// presence in switching region
805	>	fg = -swderiv * d_grp * mf;
806	>	fDecomp_->addForceToAtomColumn(atom2, fg);
807	>
808	>	if (atomListColumn.size() > 1) {
809	>	if (info_->usesAtomicVirial()) {
810	>	// find the distance between the atom
811	>	// and the center of the cutoff group:
812	>	dag = fDecomp_->getAtomToGroupVectorColumn(atom2, cg2);
813	>	stressTensor -= outProduct(dag, fg);
814	>	if (doHeatFlux_)
815	>	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
816	>	}
817	>	}
818	>	}
819	>	}
820	>	//if (!info_->usesAtomicVirial()) {
821	>	//  stressTensor -= outProduct(d_grp, fij);
822	>	//  if (doHeatFlux_)
823	>	//     fDecomp_->addToHeatFlux( d_grp * dot(fij, vel2));
824	>	//}
825	>	}
826	>	}
827	>	}
828	>
829	>	if (iLoop == PREPAIR_LOOP) {
830	>	if (info_->requiresPrepair()) {
831	>
832	>	fDecomp_->collectIntermediateData();
833	>
834	>	for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
835	>	fDecomp_->fillSelfData(sdat, atom1);
836	>	interactionMan_->doPreForce(sdat);
837	>	}
838	>
839	>	fDecomp_->distributeIntermediateData();
840	>
841	>	}
842	>	}
843		}
844
845	<	//store the tau and long range potential
845	>	fDecomp_->collectData();
846	>
847	>	if (info_->requiresSelfCorrection()) {
848	>
849	>	for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
850	>	fDecomp_->fillSelfData(sdat, atom1);
851	>	interactionMan_->doSelfCorrection(sdat);
852	>	}
853	>
854	>	}
855	>
856	>	longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
857	>	*(fDecomp_->getPairwisePotential());
858	>
859	>	lrPot = longRangePotential.sum();
860	>
861	>	//store the stressTensor and long range potential
862		curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
863	<	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
864	<	curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
863	>	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VANDERWAALS_FAMILY];
864	>	curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_FAMILY];
865		}
866
867
868	<	void ForceManager::postCalculation(bool needStress) {
868	>	void ForceManager::postCalculation() {
869		SimInfo::MoleculeIterator mi;
870		Molecule* mol;
871		Molecule::RigidBodyIterator rbIter;
#	Line 302 | Line 878 | namespace oopse {
878		mol = info_->nextMolecule(mi)) {
879		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
880		rb = mol->nextRigidBody(rbIter)) {
881	<	if (needStress) {
882	<	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
307	<	tau += rbTau;
308	<	} else{
309	<	rb->calcForcesAndTorques();
310	<	}
881	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
882	>	stressTensor += rbTau;
883		}
884		}
885	<
314	<	if (needStress) {
885	>
886		#ifdef IS_MPI
887	<	Mat3x3d tmpTau(tau);
888	<	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
889	<	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
887	>
888	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9,
889	>	MPI::REALTYPE, MPI::SUM);
890		#endif
891	<	curSnapshot->statData.setTau(tau);
892	<	}
891	>	curSnapshot->setStressTensor(stressTensor);
892	>
893		}
894
895	<	} //end namespace oopse
895	>	} //end namespace OpenMD

Comparing:
trunk/src/brains/ForceManager.cpp (property svn:keywords), Revision 1215 by xsun, Wed Jan 23 21:22:37 2008 UTC vs.
branches/development/src/brains/ForceManager.cpp (property svn:keywords), Revision 1755 by gezelter, Thu Jun 14 01:58:35 2012 UTC

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