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

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trunk/src/brains/ForceManager.cpp (file contents), Revision 1292 by chuckv, Fri Sep 12 20:51:22 2008 UTC vs.
branches/development/src/brains/ForceManager.cpp (file contents), Revision 1715 by gezelter, Tue May 22 21:55:31 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 __OOPSE_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		#include "primitives/Torsion.hpp"
59		#include "primitives/Inversion.hpp"
60	<	namespace oopse {
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()) {
110	>	Globals* simParams_ = info_->getSimParams();
111	>	ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
112	>	int mdFileVersion;
113	>
114	>	if (simParams_->haveMDfileVersion())
115	>	mdFileVersion = simParams_->getMDfileVersion();
116	>	else
117	>	mdFileVersion = 0;
118	>
119	>	if (simParams_->haveCutoffRadius()) {
120	>	rCut_ = simParams_->getCutoffRadius();
121	>	} else {
122	>	if (info_->usesElectrostaticAtoms()) {
123	>	sprintf(painCave.errMsg,
124	>	"ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
125	>	"\tOpenMD will use a default value of 12.0 angstroms"
126	>	"\tfor the cutoffRadius.\n");
127	>	painCave.isFatal = 0;
128	>	painCave.severity = OPENMD_INFO;
129	>	simError();
130	>	rCut_ = 12.0;
131	>	} else {
132	>	RealType thisCut;
133	>	set<AtomType*>::iterator i;
134	>	set<AtomType*> atomTypes;
135	>	atomTypes = info_->getSimulatedAtomTypes();
136	>	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
137	>	thisCut = interactionMan_->getSuggestedCutoffRadius((*i));
138	>	rCut_ = max(thisCut, rCut_);
139	>	}
140	>	sprintf(painCave.errMsg,
141	>	"ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
142	>	"\tOpenMD will use %lf angstroms.\n",
143	>	rCut_);
144	>	painCave.isFatal = 0;
145	>	painCave.severity = OPENMD_INFO;
146	>	simError();
147	>	}
148	>	}
149	>
150	>	fDecomp_->setUserCutoff(rCut_);
151	>	interactionMan_->setCutoffRadius(rCut_);
152	>
153	>	map<string, CutoffMethod> stringToCutoffMethod;
154	>	stringToCutoffMethod["HARD"] = HARD;
155	>	stringToCutoffMethod["SWITCHED"] = SWITCHED;
156	>	stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;
157	>	stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
158	>
159	>	if (simParams_->haveCutoffMethod()) {
160	>	string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
161	>	map<string, CutoffMethod>::iterator i;
162	>	i = stringToCutoffMethod.find(cutMeth);
163	>	if (i == stringToCutoffMethod.end()) {
164	>	sprintf(painCave.errMsg,
165	>	"ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
166	>	"\tShould be one of: "
167	>	"HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
168	>	cutMeth.c_str());
169	>	painCave.isFatal = 1;
170	>	painCave.severity = OPENMD_ERROR;
171	>	simError();
172	>	} else {
173	>	cutoffMethod_ = i->second;
174	>	}
175	>	} else {
176	>	if (mdFileVersion > 1) {
177	>	sprintf(painCave.errMsg,
178	>	"ForceManager::setupCutoffs: No value was set for the cutoffMethod.\n"
179	>	"\tOpenMD will use SHIFTED_FORCE.\n");
180	>	painCave.isFatal = 0;
181	>	painCave.severity = OPENMD_INFO;
182	>	simError();
183	>	cutoffMethod_ = SHIFTED_FORCE;
184	>	} else {
185	>	// handle the case where the old file version was in play
186	>	// (there should be no cutoffMethod, so we have to deduce it
187	>	// from other data).
188	>
189	>	sprintf(painCave.errMsg,
190	>	"ForceManager::setupCutoffs : DEPRECATED FILE FORMAT!\n"
191	>	"\tOpenMD found a file which does not set a cutoffMethod.\n"
192	>	"\tOpenMD will attempt to deduce a cutoffMethod using the\n"
193	>	"\tbehavior of the older (version 1) code.  To remove this\n"
194	>	"\twarning, add an explicit cutoffMethod and change the top\n"
195	>	"\tof the file so that it begins with <OpenMD version=2>\n");
196	>	painCave.isFatal = 0;
197	>	painCave.severity = OPENMD_WARNING;
198	>	simError();
199	>
200	>	// The old file version tethered the shifting behavior to the
201	>	// electrostaticSummationMethod keyword.
202	>
203	>	if (simParams_->haveElectrostaticSummationMethod()) {
204	>	string myMethod = simParams_->getElectrostaticSummationMethod();
205	>	toUpper(myMethod);
206	>
207	>	if (myMethod == "SHIFTED_POTENTIAL") {
208	>	cutoffMethod_ = SHIFTED_POTENTIAL;
209	>	} else if (myMethod == "SHIFTED_FORCE") {
210	>	cutoffMethod_ = SHIFTED_FORCE;
211	>	}
212	>
213	>	if (simParams_->haveSwitchingRadius())
214	>	rSwitch_ = simParams_->getSwitchingRadius();
215	>
216	>	if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
217	>	if (simParams_->haveSwitchingRadius()){
218	>	sprintf(painCave.errMsg,
219	>	"ForceManager::setupCutoffs : DEPRECATED ERROR MESSAGE\n"
220	>	"\tA value was set for the switchingRadius\n"
221	>	"\teven though the electrostaticSummationMethod was\n"
222	>	"\tset to %s\n", myMethod.c_str());
223	>	painCave.severity = OPENMD_WARNING;
224	>	painCave.isFatal = 1;
225	>	simError();
226	>	}
227	>	}
228	>	if (abs(rCut_ - rSwitch_) < 0.0001) {
229	>	if (cutoffMethod_ == SHIFTED_FORCE) {
230	>	sprintf(painCave.errMsg,
231	>	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
232	>	"\tcutoffRadius and switchingRadius are set to the\n"
233	>	"\tsame value.  OpenMD will use shifted force\n"
234	>	"\tpotentials instead of switching functions.\n");
235	>	painCave.isFatal = 0;
236	>	painCave.severity = OPENMD_WARNING;
237	>	simError();
238	>	} else {
239	>	cutoffMethod_ = SHIFTED_POTENTIAL;
240	>	sprintf(painCave.errMsg,
241	>	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
242	>	"\tcutoffRadius and switchingRadius are set to the\n"
243	>	"\tsame value.  OpenMD will use shifted potentials\n"
244	>	"\tinstead of switching functions.\n");
245	>	painCave.isFatal = 0;
246	>	painCave.severity = OPENMD_WARNING;
247	>	simError();
248	>	}
249	>	}
250	>	}
251	>	}
252	>	}
253	>
254	>	map<string, CutoffPolicy> stringToCutoffPolicy;
255	>	stringToCutoffPolicy["MIX"] = MIX;
256	>	stringToCutoffPolicy["MAX"] = MAX;
257	>	stringToCutoffPolicy["TRADITIONAL"] = TRADITIONAL;
258	>
259	>	string cutPolicy;
260	>	if (forceFieldOptions_.haveCutoffPolicy()){
261	>	cutPolicy = forceFieldOptions_.getCutoffPolicy();
262	>	}else if (simParams_->haveCutoffPolicy()) {
263	>	cutPolicy = simParams_->getCutoffPolicy();
264	>	}
265	>
266	>	if (!cutPolicy.empty()){
267	>	toUpper(cutPolicy);
268	>	map<string, CutoffPolicy>::iterator i;
269	>	i = stringToCutoffPolicy.find(cutPolicy);
270	>
271	>	if (i == stringToCutoffPolicy.end()) {
272	>	sprintf(painCave.errMsg,
273	>	"ForceManager::setupCutoffs: Could not find chosen cutoffPolicy %s\n"
274	>	"\tShould be one of: "
275	>	"MIX, MAX, or TRADITIONAL\n",
276	>	cutPolicy.c_str());
277	>	painCave.isFatal = 1;
278	>	painCave.severity = OPENMD_ERROR;
279	>	simError();
280	>	} else {
281	>	cutoffPolicy_ = i->second;
282	>	}
283	>	} else {
284	>	sprintf(painCave.errMsg,
285	>	"ForceManager::setupCutoffs: No value was set for the cutoffPolicy.\n"
286	>	"\tOpenMD will use TRADITIONAL.\n");
287	>	painCave.isFatal = 0;
288	>	painCave.severity = OPENMD_INFO;
289	>	simError();
290	>	cutoffPolicy_ = TRADITIONAL;
291	>	}
292	>
293	>	fDecomp_->setCutoffPolicy(cutoffPolicy_);
294	>
295	>	// create the switching function object:
296	>
297	>	switcher_ = new SwitchingFunction();
298	>
299	>	if (cutoffMethod_ == SWITCHED) {
300	>	if (simParams_->haveSwitchingRadius()) {
301	>	rSwitch_ = simParams_->getSwitchingRadius();
302	>	if (rSwitch_ > rCut_) {
303	>	sprintf(painCave.errMsg,
304	>	"ForceManager::setupCutoffs: switchingRadius (%f) is larger "
305	>	"than the cutoffRadius(%f)\n", rSwitch_, rCut_);
306	>	painCave.isFatal = 1;
307	>	painCave.severity = OPENMD_ERROR;
308	>	simError();
309	>	}
310	>	} else {
311	>	rSwitch_ = 0.85 * rCut_;
312	>	sprintf(painCave.errMsg,
313	>	"ForceManager::setupCutoffs: No value was set for the switchingRadius.\n"
314	>	"\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
315	>	"\tswitchingRadius = %f. for this simulation\n", rSwitch_);
316	>	painCave.isFatal = 0;
317	>	painCave.severity = OPENMD_WARNING;
318	>	simError();
319	>	}
320	>	} else {
321	>	if (mdFileVersion > 1) {
322	>	// throw an error if we define a switching radius and don't need one.
323	>	// older file versions should not do this.
324	>	if (simParams_->haveSwitchingRadius()) {
325	>	map<string, CutoffMethod>::const_iterator it;
326	>	string theMeth;
327	>	for (it = stringToCutoffMethod.begin();
328	>	it != stringToCutoffMethod.end(); ++it) {
329	>	if (it->second == cutoffMethod_) {
330	>	theMeth = it->first;
331	>	break;
332	>	}
333	>	}
334	>	sprintf(painCave.errMsg,
335	>	"ForceManager::setupCutoffs: the cutoffMethod (%s)\n"
336	>	"\tis not set to SWITCHED, so switchingRadius value\n"
337	>	"\twill be ignored for this simulation\n", theMeth.c_str());
338	>	painCave.isFatal = 0;
339	>	painCave.severity = OPENMD_WARNING;
340	>	simError();
341	>	}
342	>	}
343	>	rSwitch_ = rCut_;
344	>	}
345	>
346	>	// Default to cubic switching function.
347	>	sft_ = cubic;
348	>	if (simParams_->haveSwitchingFunctionType()) {
349	>	string funcType = simParams_->getSwitchingFunctionType();
350	>	toUpper(funcType);
351	>	if (funcType == "CUBIC") {
352	>	sft_ = cubic;
353	>	} else {
354	>	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
355	>	sft_ = fifth_order_poly;
356	>	} else {
357	>	// throw error
358	>	sprintf( painCave.errMsg,
359	>	"ForceManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
360	>	"\tswitchingFunctionType must be one of: "
361	>	"\"cubic\" or \"fifth_order_polynomial\".",
362	>	funcType.c_str() );
363	>	painCave.isFatal = 1;
364	>	painCave.severity = OPENMD_ERROR;
365	>	simError();
366	>	}
367	>	}
368	>	}
369	>	switcher_->setSwitchType(sft_);
370	>	switcher_->setSwitch(rSwitch_, rCut_);
371	>	interactionMan_->setSwitchingRadius(rSwitch_);
372	>	}
373	>
374	>
375	>
376	>
377	>	void ForceManager::initialize() {
378	>
379	>	if (!info_->isTopologyDone()) {
380	>
381		info_->update();
382	+	interactionMan_->setSimInfo(info_);
383	+	interactionMan_->initialize();
384	+
385	+	// We want to delay the cutoffs until after the interaction
386	+	// manager has set up the atom-atom interactions so that we can
387	+	// query them for suggested cutoff values
388	+	setupCutoffs();
389	+
390	+	info_->prepareTopology();
391	+
392	+	doParticlePot_ = info_->getSimParams()->getOutputParticlePotential();
393	+
394		}
395	+
396	+	ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
397
398	<	preCalculation();
398	>	// Force fields can set options on how to scale van der Waals and
399	>	// electrostatic interactions for atoms connected via bonds, bends
400	>	// and torsions in this case the topological distance between
401	>	// atoms is:
402	>	// 0 = topologically unconnected
403	>	// 1 = bonded together
404	>	// 2 = connected via a bend
405	>	// 3 = connected via a torsion
406
407	<	calcShortRangeInteraction();
407	>	vdwScale_.reserve(4);
408	>	fill(vdwScale_.begin(), vdwScale_.end(), 0.0);
409
410	<	calcLongRangeInteraction(needPotential, needStress);
410	>	electrostaticScale_.reserve(4);
411	>	fill(electrostaticScale_.begin(), electrostaticScale_.end(), 0.0);
412
413	<	postCalculation(needStress);
413	>	vdwScale_[0] = 1.0;
414	>	vdwScale_[1] = fopts.getvdw12scale();
415	>	vdwScale_[2] = fopts.getvdw13scale();
416	>	vdwScale_[3] = fopts.getvdw14scale();
417	>
418	>	electrostaticScale_[0] = 1.0;
419	>	electrostaticScale_[1] = fopts.getelectrostatic12scale();
420	>	electrostaticScale_[2] = fopts.getelectrostatic13scale();
421	>	electrostaticScale_[3] = fopts.getelectrostatic14scale();
422	>
423	>	fDecomp_->distributeInitialData();
424	>
425	>	initialized_ = true;
426	>
427	>	}
428	>
429	>	void ForceManager::calcForces() {
430
431	+	if (!initialized_) initialize();
432	+
433	+	preCalculation();
434	+	shortRangeInteractions();
435	+	longRangeInteractions();
436	+	postCalculation();
437		}
438
439		void ForceManager::preCalculation() {
#	Line 82 | Line 443 | namespace oopse {
443		Atom* atom;
444		Molecule::RigidBodyIterator rbIter;
445		RigidBody* rb;
446	+	Molecule::CutoffGroupIterator ci;
447	+	CutoffGroup* cg;
448
449		// forces are zeroed here, before any are accumulated.
87	–	// NOTE: do not rezero the forces in Fortran.
450
451		for (mol = info_->beginMolecule(mi); mol != NULL;
452		mol = info_->nextMolecule(mi)) {
453	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
453	>	for(atom = mol->beginAtom(ai); atom != NULL;
454	>	atom = mol->nextAtom(ai)) {
455		atom->zeroForcesAndTorques();
456		}
457	<
457	>
458		//change the positions of atoms which belong to the rigidbodies
459		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
460		rb = mol->nextRigidBody(rbIter)) {
461		rb->zeroForcesAndTorques();
462		}
463	<
463	>
464	>	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
465	>	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
466	>	cg = mol->nextCutoffGroup(ci)) {
467	>	//calculate the center of mass of cutoff group
468	>	cg->updateCOM();
469	>	}
470	>	}
471		}
472
473		// Zero out the stress tensor
#	Line 105 | Line 475 | namespace oopse {
475
476		}
477
478	<	void ForceManager::calcShortRangeInteraction() {
478	>	void ForceManager::shortRangeInteractions() {
479		Molecule* mol;
480		RigidBody* rb;
481		Bond* bond;
#	Line 135 | Line 505 | namespace oopse {
505
506		for (bond = mol->beginBond(bondIter); bond != NULL;
507		bond = mol->nextBond(bondIter)) {
508	<	bond->calcForce();
508	>	bond->calcForce(doParticlePot_);
509		bondPotential += bond->getPotential();
510		}
511
#	Line 143 | Line 513 | namespace oopse {
513		bend = mol->nextBend(bendIter)) {
514
515		RealType angle;
516	<	bend->calcForce(angle);
516	>	bend->calcForce(angle, doParticlePot_);
517		RealType currBendPot = bend->getPotential();
518	+
519		bendPotential += bend->getPotential();
520	<	std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
520	>	map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
521		if (i == bendDataSets.end()) {
522		BendDataSet dataSet;
523		dataSet.prev.angle = dataSet.curr.angle = angle;
524		dataSet.prev.potential = dataSet.curr.potential = currBendPot;
525		dataSet.deltaV = 0.0;
526	<	bendDataSets.insert(std::map<Bend*, BendDataSet>::value_type(bend, dataSet));
526	>	bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend,
527	>	dataSet));
528		}else {
529		i->second.prev.angle = i->second.curr.angle;
530		i->second.prev.potential = i->second.curr.potential;
#	Line 166 | Line 538 | namespace oopse {
538		for (torsion = mol->beginTorsion(torsionIter); torsion != NULL;
539		torsion = mol->nextTorsion(torsionIter)) {
540		RealType angle;
541	<	torsion->calcForce(angle);
541	>	torsion->calcForce(angle, doParticlePot_);
542		RealType currTorsionPot = torsion->getPotential();
543		torsionPotential += torsion->getPotential();
544	<	std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
544	>	map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
545		if (i == torsionDataSets.end()) {
546		TorsionDataSet dataSet;
547		dataSet.prev.angle = dataSet.curr.angle = angle;
548		dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
549		dataSet.deltaV = 0.0;
550	<	torsionDataSets.insert(std::map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
550	>	torsionDataSets.insert(map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
551		}else {
552		i->second.prev.angle = i->second.curr.angle;
553		i->second.prev.potential = i->second.curr.potential;
#	Line 185 | Line 557 | namespace oopse {
557		i->second.prev.potential);
558		}
559		}
560	<
560	>
561		for (inversion = mol->beginInversion(inversionIter);
562		inversion != NULL;
563		inversion = mol->nextInversion(inversionIter)) {
564		RealType angle;
565	<	inversion->calcForce(angle);
565	>	inversion->calcForce(angle, doParticlePot_);
566		RealType currInversionPot = inversion->getPotential();
567		inversionPotential += inversion->getPotential();
568	<	std::map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
568	>	map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
569		if (i == inversionDataSets.end()) {
570		InversionDataSet dataSet;
571		dataSet.prev.angle = dataSet.curr.angle = angle;
572		dataSet.prev.potential = dataSet.curr.potential = currInversionPot;
573		dataSet.deltaV = 0.0;
574	<	inversionDataSets.insert(std::map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
574	>	inversionDataSets.insert(map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
575		}else {
576		i->second.prev.angle = i->second.curr.angle;
577		i->second.prev.potential = i->second.curr.potential;
#	Line 218 | Line 590 | namespace oopse {
590		curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
591		curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
592		curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
593	<	curSnapshot->statData[Stats::INVERSION_POTENTIAL] = inversionPotential;
222	<
593	>	curSnapshot->statData[Stats::INVERSION_POTENTIAL] = inversionPotential;
594		}
595
596	<	void ForceManager::calcLongRangeInteraction(bool needPotential,
226	<	bool needStress) {
227	<	Snapshot* curSnapshot;
228	<	DataStorage* config;
229	<	RealType* frc;
230	<	RealType* pos;
231	<	RealType* trq;
232	<	RealType* A;
233	<	RealType* electroFrame;
234	<	RealType* rc;
235	<	RealType* particlePot;
236	<
237	<	//get current snapshot from SimInfo
238	<	curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
239	<
240	<	//get array pointers
241	<	config = &(curSnapshot->atomData);
242	<	frc = config->getArrayPointer(DataStorage::dslForce);
243	<	pos = config->getArrayPointer(DataStorage::dslPosition);
244	<	trq = config->getArrayPointer(DataStorage::dslTorque);
245	<	A   = config->getArrayPointer(DataStorage::dslAmat);
246	<	electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
247	<	particlePot = config->getArrayPointer(DataStorage::dslParticlePot);
596	>	void ForceManager::longRangeInteractions() {
597
598	+	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
599	+	DataStorage* config = &(curSnapshot->atomData);
600	+	DataStorage* cgConfig = &(curSnapshot->cgData);
601	+
602		//calculate the center of mass of cutoff group
603	+
604		SimInfo::MoleculeIterator mi;
605		Molecule* mol;
606		Molecule::CutoffGroupIterator ci;
607		CutoffGroup* cg;
608	<	Vector3d com;
609	<	std::vector<Vector3d> rcGroup;
256	<
257	<	if(info_->getNCutoffGroups() > 0){
258	<
608	>
609	>	if(info_->getNCutoffGroups() > 0){
610		for (mol = info_->beginMolecule(mi); mol != NULL;
611		mol = info_->nextMolecule(mi)) {
612		for(cg = mol->beginCutoffGroup(ci); cg != NULL;
613		cg = mol->nextCutoffGroup(ci)) {
614	<	cg->getCOM(com);
264	<	rcGroup.push_back(com);
614	>	cg->updateCOM();
615		}
616	<	}// end for (mol)
267	<
268	<	rc = rcGroup[0].getArrayPointer();
616	>	}
617		} else {
618		// center of mass of the group is the same as position of the atom
619		// if cutoff group does not exist
620	<	rc = pos;
620	>	cgConfig->position = config->position;
621		}
622	+
623	+	fDecomp_->zeroWorkArrays();
624	+	fDecomp_->distributeData();
625
626	<	//initialize data before passing to fortran
627	<	RealType longRangePotential[LR_POT_TYPES];
628	<	RealType lrPot = 0.0;
629	<	Vector3d totalDipole;
630	<	short int passedCalcPot = needPotential;
631	<	short int passedCalcStress = needStress;
632	<	int isError = 0;
626	>	int cg1, cg2, atom1, atom2, topoDist;
627	>	Vector3d d_grp, dag, d;
628	>	RealType rgrpsq, rgrp, r2, r;
629	>	RealType electroMult, vdwMult;
630	>	RealType vij;
631	>	Vector3d fij, fg, f1;
632	>	tuple3<RealType, RealType, RealType> cuts;
633	>	RealType rCutSq;
634	>	bool in_switching_region;
635	>	RealType sw, dswdr, swderiv;
636	>	vector<int> atomListColumn, atomListRow, atomListLocal;
637	>	InteractionData idat;
638	>	SelfData sdat;
639	>	RealType mf;
640	>	RealType lrPot;
641	>	RealType vpair;
642	>	potVec longRangePotential(0.0);
643	>	potVec workPot(0.0);
644	>	vector<int>::iterator ia, jb;
645
646	<	for (int i=0; i<LR_POT_TYPES;i++){
647	<	longRangePotential[i]=0.0; //Initialize array
648	<	}
646	>	int loopStart, loopEnd;
647	>
648	>	idat.vdwMult = &vdwMult;
649	>	idat.electroMult = &electroMult;
650	>	idat.pot = &workPot;
651	>	sdat.pot = fDecomp_->getEmbeddingPotential();
652	>	idat.vpair = &vpair;
653	>	idat.f1 = &f1;
654	>	idat.sw = &sw;
655	>	idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
656	>	idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
657	>	idat.doParticlePot = doParticlePot_;
658	>	sdat.doParticlePot = doParticlePot_;
659
660	<	doForceLoop(pos,
661	<	rc,
662	<	A,
663	<	electroFrame,
664	<	frc,
292	<	trq,
293	<	tau.getArrayPointer(),
294	<	longRangePotential,
295	<	particlePot,
296	<	&passedCalcPot,
297	<	&passedCalcStress,
298	<	&isError );
299	<
300	<	if( isError ){
301	<	sprintf( painCave.errMsg,
302	<	"Error returned from the fortran force calculation.\n" );
303	<	painCave.isFatal = 1;
304	<	simError();
660	>	loopEnd = PAIR_LOOP;
661	>	if (info_->requiresPrepair() ) {
662	>	loopStart = PREPAIR_LOOP;
663	>	} else {
664	>	loopStart = PAIR_LOOP;
665		}
666	<	for (int i=0; i<LR_POT_TYPES;i++){
667	<	lrPot += longRangePotential[i]; //Quick hack
308	<	}
666	>
667	>	for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
668
669	<	// grab the simulation box dipole moment if specified
670	<	if (info_->getCalcBoxDipole()){
671	<	getAccumulatedBoxDipole(totalDipole.getArrayPointer());
672	<
673	<	curSnapshot->statData[Stats::BOX_DIPOLE_X] = totalDipole(0);
674	<	curSnapshot->statData[Stats::BOX_DIPOLE_Y] = totalDipole(1);
675	<	curSnapshot->statData[Stats::BOX_DIPOLE_Z] = totalDipole(2);
669	>	if (iLoop == loopStart) {
670	>	bool update_nlist = fDecomp_->checkNeighborList();
671	>	if (update_nlist)
672	>	neighborList = fDecomp_->buildNeighborList();
673	>	}
674	>
675	>	for (vector<pair<int, int> >::iterator it = neighborList.begin();
676	>	it != neighborList.end(); ++it) {
677	>
678	>	cg1 = (*it).first;
679	>	cg2 = (*it).second;
680	>
681	>	cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
682	>
683	>	d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
684	>
685	>	curSnapshot->wrapVector(d_grp);
686	>	rgrpsq = d_grp.lengthSquare();
687	>	rCutSq = cuts.second;
688	>
689	>	if (rgrpsq < rCutSq) {
690	>	idat.rcut = &cuts.first;
691	>	if (iLoop == PAIR_LOOP) {
692	>	vij = 0.0;
693	>	fij = V3Zero;
694	>	}
695	>
696	>	in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
697	>	rgrp);
698	>
699	>	atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
700	>	atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
701	>
702	>	for (ia = atomListRow.begin();
703	>	ia != atomListRow.end(); ++ia) {
704	>	atom1 = (*ia);
705	>
706	>	for (jb = atomListColumn.begin();
707	>	jb != atomListColumn.end(); ++jb) {
708	>	atom2 = (*jb);
709	>
710	>	if (!fDecomp_->skipAtomPair(atom1, atom2)) {
711	>	vpair = 0.0;
712	>	workPot = 0.0;
713	>	f1 = V3Zero;
714	>
715	>	fDecomp_->fillInteractionData(idat, atom1, atom2);
716	>
717	>	topoDist = fDecomp_->getTopologicalDistance(atom1, atom2);
718	>	vdwMult = vdwScale_[topoDist];
719	>	electroMult = electrostaticScale_[topoDist];
720	>
721	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
722	>	idat.d = &d_grp;
723	>	idat.r2 = &rgrpsq;
724	>	} else {
725	>	d = fDecomp_->getInteratomicVector(atom1, atom2);
726	>	curSnapshot->wrapVector( d );
727	>	r2 = d.lengthSquare();
728	>	idat.d = &d;
729	>	idat.r2 = &r2;
730	>	}
731	>
732	>	r = sqrt( *(idat.r2) );
733	>	idat.rij = &r;
734	>
735	>	if (iLoop == PREPAIR_LOOP) {
736	>	interactionMan_->doPrePair(idat);
737	>	} else {
738	>	interactionMan_->doPair(idat);
739	>	fDecomp_->unpackInteractionData(idat, atom1, atom2);
740	>	vij += vpair;
741	>	fij += f1;
742	>	tau -= outProduct( *(idat.d), f1);
743	>	}
744	>	}
745	>	}
746	>	}
747	>
748	>	if (iLoop == PAIR_LOOP) {
749	>	if (in_switching_region) {
750	>	swderiv = vij * dswdr / rgrp;
751	>	fg = swderiv * d_grp;
752	>	fij += fg;
753	>
754	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
755	>	tau -= outProduct( *(idat.d), fg);
756	>	}
757	>
758	>	for (ia = atomListRow.begin();
759	>	ia != atomListRow.end(); ++ia) {
760	>	atom1 = (*ia);
761	>	mf = fDecomp_->getMassFactorRow(atom1);
762	>	// fg is the force on atom ia due to cutoff group's
763	>	// presence in switching region
764	>	fg = swderiv * d_grp * mf;
765	>	fDecomp_->addForceToAtomRow(atom1, fg);
766	>	if (atomListRow.size() > 1) {
767	>	if (info_->usesAtomicVirial()) {
768	>	// find the distance between the atom
769	>	// and the center of the cutoff group:
770	>	dag = fDecomp_->getAtomToGroupVectorRow(atom1, cg1);
771	>	tau -= outProduct(dag, fg);
772	>	}
773	>	}
774	>	}
775	>	for (jb = atomListColumn.begin();
776	>	jb != atomListColumn.end(); ++jb) {
777	>	atom2 = (*jb);
778	>	mf = fDecomp_->getMassFactorColumn(atom2);
779	>	// fg is the force on atom jb due to cutoff group's
780	>	// presence in switching region
781	>	fg = -swderiv * d_grp * mf;
782	>	fDecomp_->addForceToAtomColumn(atom2, fg);
783	>
784	>	if (atomListColumn.size() > 1) {
785	>	if (info_->usesAtomicVirial()) {
786	>	// find the distance between the atom
787	>	// and the center of the cutoff group:
788	>	dag = fDecomp_->getAtomToGroupVectorColumn(atom2, cg2);
789	>	tau -= outProduct(dag, fg);
790	>	}
791	>	}
792	>	}
793	>	}
794	>	//if (!info_->usesAtomicVirial()) {
795	>	//  tau -= outProduct(d_grp, fij);
796	>	//}
797	>	}
798	>	}
799	>	}
800	>
801	>	if (iLoop == PREPAIR_LOOP) {
802	>	if (info_->requiresPrepair()) {
803	>
804	>	fDecomp_->collectIntermediateData();
805	>
806	>	for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
807	>	fDecomp_->fillSelfData(sdat, atom1);
808	>	interactionMan_->doPreForce(sdat);
809	>	}
810	>
811	>	fDecomp_->distributeIntermediateData();
812	>
813	>	}
814	>	}
815		}
816
817	+	fDecomp_->collectData();
818	+
819	+	if (info_->requiresSelfCorrection()) {
820	+
821	+	for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
822	+	fDecomp_->fillSelfData(sdat, atom1);
823	+	interactionMan_->doSelfCorrection(sdat);
824	+	}
825	+
826	+	}
827	+
828	+	longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
829	+	*(fDecomp_->getPairwisePotential());
830	+
831	+	lrPot = longRangePotential.sum();
832	+
833		//store the tau and long range potential
834		curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
835	<	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
836	<	curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
835	>	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VANDERWAALS_FAMILY];
836	>	curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_FAMILY];
837		}
838
839
840	<	void ForceManager::postCalculation(bool needStress) {
840	>	void ForceManager::postCalculation() {
841		SimInfo::MoleculeIterator mi;
842		Molecule* mol;
843		Molecule::RigidBodyIterator rbIter;
#	Line 336 | Line 850 | namespace oopse {
850		mol = info_->nextMolecule(mi)) {
851		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
852		rb = mol->nextRigidBody(rbIter)) {
853	<	if (needStress) {
854	<	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
341	<	tau += rbTau;
342	<	} else{
343	<	rb->calcForcesAndTorques();
344	<	}
853	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
854	>	tau += rbTau;
855		}
856		}
857	<
348	<	if (needStress) {
857	>
858		#ifdef IS_MPI
859	<	Mat3x3d tmpTau(tau);
860	<	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
861	<	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
859	>	Mat3x3d tmpTau(tau);
860	>	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
861	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
862		#endif
863	<	curSnapshot->statData.setTau(tau);
355	<	}
863	>	curSnapshot->setTau(tau);
864		}
865
866	<	} //end namespace oopse
866	>	} //end namespace OpenMD

Comparing:
trunk/src/brains/ForceManager.cpp (property svn:keywords), Revision 1292 by chuckv, Fri Sep 12 20:51:22 2008 UTC vs.
branches/development/src/brains/ForceManager.cpp (property svn:keywords), Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC

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