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

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trunk/src/brains/ForceManager.cpp (file contents), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/brains/ForceManager.cpp (file contents), Revision 1874 by gezelter, Wed May 15 15:09:35 2013 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, 234107 (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		/**
44		* @file ForceManager.cpp
45		* @author tlin
46		* @date 11/09/2004
46	–	* @time 10:39am
47		* @version 1.0
48		*/
49
50	+
51		#include "brains/ForceManager.hpp"
52		#include "primitives/Molecule.hpp"
53	<	#include "UseTheForce/doForces_interface.h"
53	>	#define __OPENMD_C
54		#include "utils/simError.h"
55	<	namespace oopse {
55	>	#include "primitives/Bond.hpp"
56	>	#include "primitives/Bend.hpp"
57	>	#include "primitives/Torsion.hpp"
58	>	#include "primitives/Inversion.hpp"
59	>	#include "nonbonded/NonBondedInteraction.hpp"
60	>	#include "perturbations/ElectricField.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), switcher_(NULL),
71	>	initialized_(false) {
72	>	forceField_ = info_->getForceField();
73	>	interactionMan_ = new InteractionManager();
74	>	fDecomp_ = new ForceMatrixDecomposition(info_, interactionMan_);
75	>	thermo = new Thermo(info_);
76	>	}
77
78	<	preCalculation();
78	>	ForceManager::~ForceManager() {
79	>	perturbations_.clear();
80
81	<	calcShortRangeInteraction();
81	>	delete switcher_;
82	>	delete interactionMan_;
83	>	delete fDecomp_;
84	>	delete thermo;
85	>	}
86	>
87	>	/**
88	>	* setupCutoffs
89	>	*
90	>	* Sets the values of cutoffRadius, switchingRadius, cutoffMethod,
91	>	* and cutoffPolicy
92	>	*
93	>	* cutoffRadius : realType
94	>	*  If the cutoffRadius was explicitly set, use that value.
95	>	*  If the cutoffRadius was not explicitly set:
96	>	*      Are there electrostatic atoms?  Use 12.0 Angstroms.
97	>	*      No electrostatic atoms?  Poll the atom types present in the
98	>	*      simulation for suggested cutoff values (e.g. 2.5 * sigma).
99	>	*      Use the maximum suggested value that was found.
100	>	*
101	>	* cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE,
102	>	*                        or SHIFTED_POTENTIAL)
103	>	*      If cutoffMethod was explicitly set, use that choice.
104	>	*      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
105	>	*
106	>	* cutoffPolicy : (one of MIX, MAX, TRADITIONAL)
107	>	*      If cutoffPolicy was explicitly set, use that choice.
108	>	*      If cutoffPolicy was not explicitly set, use TRADITIONAL
109	>	*
110	>	* switchingRadius : realType
111	>	*  If the cutoffMethod was set to SWITCHED:
112	>	*      If the switchingRadius was explicitly set, use that value
113	>	*          (but do a sanity check first).
114	>	*      If the switchingRadius was not explicitly set: use 0.85 *
115	>	*      cutoffRadius_
116	>	*  If the cutoffMethod was not set to SWITCHED:
117	>	*      Set switchingRadius equal to cutoffRadius for safety.
118	>	*/
119	>	void ForceManager::setupCutoffs() {
120	>
121	>	Globals* simParams_ = info_->getSimParams();
122	>	ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
123	>	int mdFileVersion;
124	>	rCut_ = 0.0; //Needs a value for a later max() call;
125	>
126	>	if (simParams_->haveMDfileVersion())
127	>	mdFileVersion = simParams_->getMDfileVersion();
128	>	else
129	>	mdFileVersion = 0;
130	>
131	>	// We need the list of simulated atom types to figure out cutoffs
132	>	// as well as long range corrections.
133
134	<	calcLongRangeInteraction(needPotential, needStress);
134	>	set<AtomType*>::iterator i;
135	>	set<AtomType*> atomTypes_;
136	>	atomTypes_ = info_->getSimulatedAtomTypes();
137
138	<	postCalculation();
138	>	if (simParams_->haveCutoffRadius()) {
139	>	rCut_ = simParams_->getCutoffRadius();
140	>	} else {
141	>	if (info_->usesElectrostaticAtoms()) {
142	>	sprintf(painCave.errMsg,
143	>	"ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
144	>	"\tOpenMD will use a default value of 12.0 angstroms"
145	>	"\tfor the cutoffRadius.\n");
146	>	painCave.isFatal = 0;
147	>	painCave.severity = OPENMD_INFO;
148	>	simError();
149	>	rCut_ = 12.0;
150	>	} else {
151	>	RealType thisCut;
152	>	for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
153	>	thisCut = interactionMan_->getSuggestedCutoffRadius((*i));
154	>	rCut_ = max(thisCut, rCut_);
155	>	}
156	>	sprintf(painCave.errMsg,
157	>	"ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
158	>	"\tOpenMD will use %lf angstroms.\n",
159	>	rCut_);
160	>	painCave.isFatal = 0;
161	>	painCave.severity = OPENMD_INFO;
162	>	simError();
163	>	}
164	>	}
165	>
166	>	fDecomp_->setUserCutoff(rCut_);
167	>	interactionMan_->setCutoffRadius(rCut_);
168	>
169	>	map<string, CutoffMethod> stringToCutoffMethod;
170	>	stringToCutoffMethod["HARD"] = HARD;
171	>	stringToCutoffMethod["SWITCHED"] = SWITCHED;
172	>	stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;
173	>	stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
174	>
175	>	if (simParams_->haveCutoffMethod()) {
176	>	string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
177	>	map<string, CutoffMethod>::iterator i;
178	>	i = stringToCutoffMethod.find(cutMeth);
179	>	if (i == stringToCutoffMethod.end()) {
180	>	sprintf(painCave.errMsg,
181	>	"ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
182	>	"\tShould be one of: "
183	>	"HARD, SWITCHED, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
184	>	cutMeth.c_str());
185	>	painCave.isFatal = 1;
186	>	painCave.severity = OPENMD_ERROR;
187	>	simError();
188	>	} else {
189	>	cutoffMethod_ = i->second;
190	>	}
191	>	} else {
192	>	if (mdFileVersion > 1) {
193	>	sprintf(painCave.errMsg,
194	>	"ForceManager::setupCutoffs: No value was set for the cutoffMethod.\n"
195	>	"\tOpenMD will use SHIFTED_FORCE.\n");
196	>	painCave.isFatal = 0;
197	>	painCave.severity = OPENMD_INFO;
198	>	simError();
199	>	cutoffMethod_ = SHIFTED_FORCE;
200	>	} else {
201	>	// handle the case where the old file version was in play
202	>	// (there should be no cutoffMethod, so we have to deduce it
203	>	// from other data).
204	>
205	>	sprintf(painCave.errMsg,
206	>	"ForceManager::setupCutoffs : DEPRECATED FILE FORMAT!\n"
207	>	"\tOpenMD found a file which does not set a cutoffMethod.\n"
208	>	"\tOpenMD will attempt to deduce a cutoffMethod using the\n"
209	>	"\tbehavior of the older (version 1) code.  To remove this\n"
210	>	"\twarning, add an explicit cutoffMethod and change the top\n"
211	>	"\tof the file so that it begins with <OpenMD version=2>\n");
212	>	painCave.isFatal = 0;
213	>	painCave.severity = OPENMD_WARNING;
214	>	simError();
215	>
216	>	// The old file version tethered the shifting behavior to the
217	>	// electrostaticSummationMethod keyword.
218
219	+	if (simParams_->haveElectrostaticSummationMethod()) {
220	+	string myMethod = simParams_->getElectrostaticSummationMethod();
221	+	toUpper(myMethod);
222	+
223	+	if (myMethod == "SHIFTED_POTENTIAL") {
224	+	cutoffMethod_ = SHIFTED_POTENTIAL;
225	+	} else if (myMethod == "SHIFTED_FORCE") {
226	+	cutoffMethod_ = SHIFTED_FORCE;
227	+	}
228	+
229	+	if (simParams_->haveSwitchingRadius())
230	+	rSwitch_ = simParams_->getSwitchingRadius();
231	+
232	+	if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
233	+	if (simParams_->haveSwitchingRadius()){
234	+	sprintf(painCave.errMsg,
235	+	"ForceManager::setupCutoffs : DEPRECATED ERROR MESSAGE\n"
236	+	"\tA value was set for the switchingRadius\n"
237	+	"\teven though the electrostaticSummationMethod was\n"
238	+	"\tset to %s\n", myMethod.c_str());
239	+	painCave.severity = OPENMD_WARNING;
240	+	painCave.isFatal = 1;
241	+	simError();
242	+	}
243	+	}
244	+	if (abs(rCut_ - rSwitch_) < 0.0001) {
245	+	if (cutoffMethod_ == SHIFTED_FORCE) {
246	+	sprintf(painCave.errMsg,
247	+	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
248	+	"\tcutoffRadius and switchingRadius are set to the\n"
249	+	"\tsame value.  OpenMD will use shifted force\n"
250	+	"\tpotentials instead of switching functions.\n");
251	+	painCave.isFatal = 0;
252	+	painCave.severity = OPENMD_WARNING;
253	+	simError();
254	+	} else {
255	+	cutoffMethod_ = SHIFTED_POTENTIAL;
256	+	sprintf(painCave.errMsg,
257	+	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
258	+	"\tcutoffRadius and switchingRadius are set to the\n"
259	+	"\tsame value.  OpenMD will use shifted potentials\n"
260	+	"\tinstead of switching functions.\n");
261	+	painCave.isFatal = 0;
262	+	painCave.severity = OPENMD_WARNING;
263	+	simError();
264	+	}
265	+	}
266	+	}
267	+	}
268	+	}
269	+
270	+	map<string, CutoffPolicy> stringToCutoffPolicy;
271	+	stringToCutoffPolicy["MIX"] = MIX;
272	+	stringToCutoffPolicy["MAX"] = MAX;
273	+	stringToCutoffPolicy["TRADITIONAL"] = TRADITIONAL;
274	+
275	+	string cutPolicy;
276	+	if (forceFieldOptions_.haveCutoffPolicy()){
277	+	cutPolicy = forceFieldOptions_.getCutoffPolicy();
278	+	}else if (simParams_->haveCutoffPolicy()) {
279	+	cutPolicy = simParams_->getCutoffPolicy();
280	+	}
281	+
282	+	if (!cutPolicy.empty()){
283	+	toUpper(cutPolicy);
284	+	map<string, CutoffPolicy>::iterator i;
285	+	i = stringToCutoffPolicy.find(cutPolicy);
286	+
287	+	if (i == stringToCutoffPolicy.end()) {
288	+	sprintf(painCave.errMsg,
289	+	"ForceManager::setupCutoffs: Could not find chosen cutoffPolicy %s\n"
290	+	"\tShould be one of: "
291	+	"MIX, MAX, or TRADITIONAL\n",
292	+	cutPolicy.c_str());
293	+	painCave.isFatal = 1;
294	+	painCave.severity = OPENMD_ERROR;
295	+	simError();
296	+	} else {
297	+	cutoffPolicy_ = i->second;
298	+	}
299	+	} else {
300	+	sprintf(painCave.errMsg,
301	+	"ForceManager::setupCutoffs: No value was set for the cutoffPolicy.\n"
302	+	"\tOpenMD will use TRADITIONAL.\n");
303	+	painCave.isFatal = 0;
304	+	painCave.severity = OPENMD_INFO;
305	+	simError();
306	+	cutoffPolicy_ = TRADITIONAL;
307	+	}
308	+
309	+	fDecomp_->setCutoffPolicy(cutoffPolicy_);
310	+
311	+	// create the switching function object:
312	+
313	+	switcher_ = new SwitchingFunction();
314	+
315	+	if (cutoffMethod_ == SWITCHED) {
316	+	if (simParams_->haveSwitchingRadius()) {
317	+	rSwitch_ = simParams_->getSwitchingRadius();
318	+	if (rSwitch_ > rCut_) {
319	+	sprintf(painCave.errMsg,
320	+	"ForceManager::setupCutoffs: switchingRadius (%f) is larger "
321	+	"than the cutoffRadius(%f)\n", rSwitch_, rCut_);
322	+	painCave.isFatal = 1;
323	+	painCave.severity = OPENMD_ERROR;
324	+	simError();
325	+	}
326	+	} else {
327	+	rSwitch_ = 0.85 * rCut_;
328	+	sprintf(painCave.errMsg,
329	+	"ForceManager::setupCutoffs: No value was set for the switchingRadius.\n"
330	+	"\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
331	+	"\tswitchingRadius = %f. for this simulation\n", rSwitch_);
332	+	painCave.isFatal = 0;
333	+	painCave.severity = OPENMD_WARNING;
334	+	simError();
335	+	}
336	+	} else {
337	+	if (mdFileVersion > 1) {
338	+	// throw an error if we define a switching radius and don't need one.
339	+	// older file versions should not do this.
340	+	if (simParams_->haveSwitchingRadius()) {
341	+	map<string, CutoffMethod>::const_iterator it;
342	+	string theMeth;
343	+	for (it = stringToCutoffMethod.begin();
344	+	it != stringToCutoffMethod.end(); ++it) {
345	+	if (it->second == cutoffMethod_) {
346	+	theMeth = it->first;
347	+	break;
348	+	}
349	+	}
350	+	sprintf(painCave.errMsg,
351	+	"ForceManager::setupCutoffs: the cutoffMethod (%s)\n"
352	+	"\tis not set to SWITCHED, so switchingRadius value\n"
353	+	"\twill be ignored for this simulation\n", theMeth.c_str());
354	+	painCave.isFatal = 0;
355	+	painCave.severity = OPENMD_WARNING;
356	+	simError();
357	+	}
358	+	}
359	+	rSwitch_ = rCut_;
360	+	}
361	+
362	+	// Default to cubic switching function.
363	+	sft_ = cubic;
364	+	if (simParams_->haveSwitchingFunctionType()) {
365	+	string funcType = simParams_->getSwitchingFunctionType();
366	+	toUpper(funcType);
367	+	if (funcType == "CUBIC") {
368	+	sft_ = cubic;
369	+	} else {
370	+	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
371	+	sft_ = fifth_order_poly;
372	+	} else {
373	+	// throw error
374	+	sprintf( painCave.errMsg,
375	+	"ForceManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
376	+	"\tswitchingFunctionType must be one of: "
377	+	"\"cubic\" or \"fifth_order_polynomial\".",
378	+	funcType.c_str() );
379	+	painCave.isFatal = 1;
380	+	painCave.severity = OPENMD_ERROR;
381	+	simError();
382	+	}
383	+	}
384	+	}
385	+	switcher_->setSwitchType(sft_);
386	+	switcher_->setSwitch(rSwitch_, rCut_);
387		}
388
389	+
390	+
391	+
392	+	void ForceManager::initialize() {
393	+
394	+	if (!info_->isTopologyDone()) {
395	+
396	+	info_->update();
397	+	interactionMan_->setSimInfo(info_);
398	+	interactionMan_->initialize();
399	+
400	+	// We want to delay the cutoffs until after the interaction
401	+	// manager has set up the atom-atom interactions so that we can
402	+	// query them for suggested cutoff values
403	+	setupCutoffs();
404	+
405	+	info_->prepareTopology();
406	+
407	+	doParticlePot_ = info_->getSimParams()->getOutputParticlePotential();
408	+	doHeatFlux_ = info_->getSimParams()->getPrintHeatFlux();
409	+	if (doHeatFlux_) doParticlePot_ = true;
410	+
411	+	doElectricField_ = info_->getSimParams()->getOutputElectricField();
412	+
413	+	}
414	+
415	+	ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
416	+
417	+	// Force fields can set options on how to scale van der Waals and
418	+	// electrostatic interactions for atoms connected via bonds, bends
419	+	// and torsions in this case the topological distance between
420	+	// atoms is:
421	+	// 0 = topologically unconnected
422	+	// 1 = bonded together
423	+	// 2 = connected via a bend
424	+	// 3 = connected via a torsion
425	+
426	+	vdwScale_.reserve(4);
427	+	fill(vdwScale_.begin(), vdwScale_.end(), 0.0);
428	+
429	+	electrostaticScale_.reserve(4);
430	+	fill(electrostaticScale_.begin(), electrostaticScale_.end(), 0.0);
431	+
432	+	vdwScale_[0] = 1.0;
433	+	vdwScale_[1] = fopts.getvdw12scale();
434	+	vdwScale_[2] = fopts.getvdw13scale();
435	+	vdwScale_[3] = fopts.getvdw14scale();
436	+
437	+	electrostaticScale_[0] = 1.0;
438	+	electrostaticScale_[1] = fopts.getelectrostatic12scale();
439	+	electrostaticScale_[2] = fopts.getelectrostatic13scale();
440	+	electrostaticScale_[3] = fopts.getelectrostatic14scale();
441	+
442	+	if (info_->getSimParams()->haveElectricField()) {
443	+	ElectricField* eField = new ElectricField(info_);
444	+	perturbations_.push_back(eField);
445	+	}
446	+
447	+	usePeriodicBoundaryConditions_ = info_->getSimParams()->getUsePeriodicBoundaryConditions();
448	+
449	+	fDecomp_->distributeInitialData();
450	+
451	+	initialized_ = true;
452	+
453	+	}
454	+
455	+	void ForceManager::calcForces() {
456	+
457	+	if (!initialized_) initialize();
458	+
459	+	preCalculation();
460	+	shortRangeInteractions();
461	+	longRangeInteractions();
462	+	postCalculation();
463	+	}
464	+
465		void ForceManager::preCalculation() {
466		SimInfo::MoleculeIterator mi;
467		Molecule* mol;
#	Line 76 | Line 469 | namespace oopse {
469		Atom* atom;
470		Molecule::RigidBodyIterator rbIter;
471		RigidBody* rb;
472	+	Molecule::CutoffGroupIterator ci;
473	+	CutoffGroup* cg;
474
475	<	// forces are zeroed here, before any are accumulated.
476	<	// NOTE: do not rezero the forces in Fortran.
477	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
478	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
475	>	// forces and potentials are zeroed here, before any are
476	>	// accumulated.
477	>
478	>	Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
479	>
480	>	snap->setBondPotential(0.0);
481	>	snap->setBendPotential(0.0);
482	>	snap->setTorsionPotential(0.0);
483	>	snap->setInversionPotential(0.0);
484	>
485	>	potVec zeroPot(0.0);
486	>	snap->setLongRangePotential(zeroPot);
487	>	snap->setExcludedPotentials(zeroPot);
488	>
489	>	snap->setRestraintPotential(0.0);
490	>	snap->setRawPotential(0.0);
491	>
492	>	for (mol = info_->beginMolecule(mi); mol != NULL;
493	>	mol = info_->nextMolecule(mi)) {
494	>	for(atom = mol->beginAtom(ai); atom != NULL;
495	>	atom = mol->nextAtom(ai)) {
496		atom->zeroForcesAndTorques();
497		}
498	<
498	>
499		//change the positions of atoms which belong to the rigidbodies
500	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
500	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
501	>	rb = mol->nextRigidBody(rbIter)) {
502		rb->zeroForcesAndTorques();
503		}
504	+
505	+	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
506	+	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
507	+	cg = mol->nextCutoffGroup(ci)) {
508	+	//calculate the center of mass of cutoff group
509	+	cg->updateCOM();
510	+	}
511	+	}
512		}
513
514	+	// Zero out the stress tensor
515	+	stressTensor *= 0.0;
516	+	// Zero out the heatFlux
517	+	fDecomp_->setHeatFlux( Vector3d(0.0) );
518		}
519	<
520	<	void ForceManager::calcShortRangeInteraction() {
519	>
520	>	void ForceManager::shortRangeInteractions() {
521		Molecule* mol;
522		RigidBody* rb;
523		Bond* bond;
524		Bend* bend;
525		Torsion* torsion;
526	+	Inversion* inversion;
527		SimInfo::MoleculeIterator mi;
528		Molecule::RigidBodyIterator rbIter;
529		Molecule::BondIterator bondIter;;
530		Molecule::BendIterator  bendIter;
531		Molecule::TorsionIterator  torsionIter;
532	+	Molecule::InversionIterator  inversionIter;
533	+	RealType bondPotential = 0.0;
534	+	RealType bendPotential = 0.0;
535	+	RealType torsionPotential = 0.0;
536	+	RealType inversionPotential = 0.0;
537
538		//calculate short range interactions
539	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
539	>	for (mol = info_->beginMolecule(mi); mol != NULL;
540	>	mol = info_->nextMolecule(mi)) {
541
542		//change the positions of atoms which belong to the rigidbodies
543	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
544	<	rb->updateAtoms();
543	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
544	>	rb = mol->nextRigidBody(rbIter)) {
545	>	rb->updateAtoms();
546		}
547
548	<	for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
549	<	bond->calcForce();
548	>	for (bond = mol->beginBond(bondIter); bond != NULL;
549	>	bond = mol->nextBond(bondIter)) {
550	>	bond->calcForce(doParticlePot_);
551	>	bondPotential += bond->getPotential();
552		}
553
554	<	for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
555	<	bend->calcForce();
556	<	}
557	<
558	<	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
559	<	torsion->calcForce();
554	>	for (bend = mol->beginBend(bendIter); bend != NULL;
555	>	bend = mol->nextBend(bendIter)) {
556	>
557	>	RealType angle;
558	>	bend->calcForce(angle, doParticlePot_);
559	>	RealType currBendPot = bend->getPotential();
560	>
561	>	bendPotential += bend->getPotential();
562	>	map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
563	>	if (i == bendDataSets.end()) {
564	>	BendDataSet dataSet;
565	>	dataSet.prev.angle = dataSet.curr.angle = angle;
566	>	dataSet.prev.potential = dataSet.curr.potential = currBendPot;
567	>	dataSet.deltaV = 0.0;
568	>	bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend,
569	>	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 = currBendPot;
575	>	i->second.deltaV =  fabs(i->second.curr.potential -
576	>	i->second.prev.potential);
577	>	}
578		}
579	<
579	>
580	>	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL;
581	>	torsion = mol->nextTorsion(torsionIter)) {
582	>	RealType angle;
583	>	torsion->calcForce(angle, doParticlePot_);
584	>	RealType currTorsionPot = torsion->getPotential();
585	>	torsionPotential += torsion->getPotential();
586	>	map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
587	>	if (i == torsionDataSets.end()) {
588	>	TorsionDataSet dataSet;
589	>	dataSet.prev.angle = dataSet.curr.angle = angle;
590	>	dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
591	>	dataSet.deltaV = 0.0;
592	>	torsionDataSets.insert(map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
593	>	}else {
594	>	i->second.prev.angle = i->second.curr.angle;
595	>	i->second.prev.potential = i->second.curr.potential;
596	>	i->second.curr.angle = angle;
597	>	i->second.curr.potential = currTorsionPot;
598	>	i->second.deltaV =  fabs(i->second.curr.potential -
599	>	i->second.prev.potential);
600	>	}
601	>	}
602	>
603	>	for (inversion = mol->beginInversion(inversionIter);
604	>	inversion != NULL;
605	>	inversion = mol->nextInversion(inversionIter)) {
606	>	RealType angle;
607	>	inversion->calcForce(angle, doParticlePot_);
608	>	RealType currInversionPot = inversion->getPotential();
609	>	inversionPotential += inversion->getPotential();
610	>	map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
611	>	if (i == inversionDataSets.end()) {
612	>	InversionDataSet dataSet;
613	>	dataSet.prev.angle = dataSet.curr.angle = angle;
614	>	dataSet.prev.potential = dataSet.curr.potential = currInversionPot;
615	>	dataSet.deltaV = 0.0;
616	>	inversionDataSets.insert(map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
617	>	}else {
618	>	i->second.prev.angle = i->second.curr.angle;
619	>	i->second.prev.potential = i->second.curr.potential;
620	>	i->second.curr.angle = angle;
621	>	i->second.curr.potential = currInversionPot;
622	>	i->second.deltaV =  fabs(i->second.curr.potential -
623	>	i->second.prev.potential);
624	>	}
625	>	}
626		}
128	–
129	–	double  shortRangePotential = 0.0;
130	–	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
131	–	shortRangePotential += mol->getPotential();
132	–	}
627
628	+	#ifdef IS_MPI
629	+	// Collect from all nodes.  This should eventually be moved into a
630	+	// SystemDecomposition, but this is a better place than in
631	+	// Thermo to do the collection.
632	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bondPotential, 1, MPI::REALTYPE,
633	+	MPI::SUM);
634	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bendPotential, 1, MPI::REALTYPE,
635	+	MPI::SUM);
636	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &torsionPotential, 1,
637	+	MPI::REALTYPE, MPI::SUM);
638	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &inversionPotential, 1,
639	+	MPI::REALTYPE, MPI::SUM);
640	+	#endif
641	+
642		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
135	–	curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
136	–	}
643
644	<	void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
645	<	Snapshot* curSnapshot;
646	<	DataStorage* config;
647	<	double* frc;
142	<	double* pos;
143	<	double* trq;
144	<	double* A;
145	<	double* electroFrame;
146	<	double* rc;
644	>	curSnapshot->setBondPotential(bondPotential);
645	>	curSnapshot->setBendPotential(bendPotential);
646	>	curSnapshot->setTorsionPotential(torsionPotential);
647	>	curSnapshot->setInversionPotential(inversionPotential);
648
649	<	//get current snapshot from SimInfo
650	<	curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
649	>	// RealType shortRangePotential = bondPotential + bendPotential +
650	>	//   torsionPotential +  inversionPotential;
651
652	<	//get array pointers
653	<	config = &(curSnapshot->atomData);
654	<	frc = config->getArrayPointer(DataStorage::dslForce);
655	<	pos = config->getArrayPointer(DataStorage::dslPosition);
155	<	trq = config->getArrayPointer(DataStorage::dslTorque);
156	<	A   = config->getArrayPointer(DataStorage::dslAmat);
157	<	electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
652	>	// curSnapshot->setShortRangePotential(shortRangePotential);
653	>	}
654	>
655	>	void ForceManager::longRangeInteractions() {
656
657	+
658	+	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
659	+	DataStorage* config = &(curSnapshot->atomData);
660	+	DataStorage* cgConfig = &(curSnapshot->cgData);
661	+
662		//calculate the center of mass of cutoff group
663	+
664		SimInfo::MoleculeIterator mi;
665		Molecule* mol;
666		Molecule::CutoffGroupIterator ci;
667		CutoffGroup* cg;
164	–	Vector3d com;
165	–	std::vector<Vector3d> rcGroup;
166	–
167	–	if(info_->getNCutoffGroups() > 0){
668
669	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
670	<	for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
671	<	cg->getCOM(com);
672	<	rcGroup.push_back(com);
669	>	if(info_->getNCutoffGroups() > 0){
670	>	for (mol = info_->beginMolecule(mi); mol != NULL;
671	>	mol = info_->nextMolecule(mi)) {
672	>	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
673	>	cg = mol->nextCutoffGroup(ci)) {
674	>	cg->updateCOM();
675		}
676	<	}// end for (mol)
175	<
176	<	rc = rcGroup[0].getArrayPointer();
676	>	}
677		} else {
678	<	// center of mass of the group is the same as position of the atom  if cutoff group does not exist
679	<	rc = pos;
678	>	// center of mass of the group is the same as position of the atom
679	>	// if cutoff group does not exist
680	>	cgConfig->position = config->position;
681	>	cgConfig->velocity = config->velocity;
682		}
181	–
182	–	//initialize data before passing to fortran
183	–	double longRangePotential = 0.0;
184	–	Mat3x3d tau;
185	–	short int passedCalcPot = needPotential;
186	–	short int passedCalcStress = needStress;
187	–	int isError = 0;
683
684	<	doForceLoop( pos,
685	<	rc,
686	<	A,
687	<	electroFrame,
688	<	frc,
689	<	trq,
690	<	tau.getArrayPointer(),
691	<	&longRangePotential,
692	<	&passedCalcPot,
693	<	&passedCalcStress,
694	<	&isError );
684	>	fDecomp_->zeroWorkArrays();
685	>	fDecomp_->distributeData();
686	>
687	>	int cg1, cg2, atom1, atom2, topoDist;
688	>	Vector3d d_grp, dag, d, gvel2, vel2;
689	>	RealType rgrpsq, rgrp, r2, r;
690	>	RealType electroMult, vdwMult;
691	>	RealType vij;
692	>	Vector3d fij, fg, f1;
693	>	tuple3<RealType, RealType, RealType> cuts;
694	>	RealType rCutSq;
695	>	bool in_switching_region;
696	>	RealType sw, dswdr, swderiv;
697	>	vector<int> atomListColumn, atomListRow;
698	>	InteractionData idat;
699	>	SelfData sdat;
700	>	RealType mf;
701	>	RealType vpair;
702	>	RealType dVdFQ1(0.0);
703	>	RealType dVdFQ2(0.0);
704	>	potVec longRangePotential(0.0);
705	>	potVec workPot(0.0);
706	>	potVec exPot(0.0);
707	>	Vector3d eField1(0.0);
708	>	Vector3d eField2(0.0);
709	>	vector<int>::iterator ia, jb;
710
711	<	if( isError ){
712	<	sprintf( painCave.errMsg,
713	<	"Error returned from the fortran force calculation.\n" );
714	<	painCave.isFatal = 1;
715	<	simError();
711	>	int loopStart, loopEnd;
712	>
713	>	idat.vdwMult = &vdwMult;
714	>	idat.electroMult = &electroMult;
715	>	idat.pot = &workPot;
716	>	idat.excludedPot = &exPot;
717	>	sdat.pot = fDecomp_->getEmbeddingPotential();
718	>	sdat.excludedPot = fDecomp_->getExcludedSelfPotential();
719	>	idat.vpair = &vpair;
720	>	idat.dVdFQ1 = &dVdFQ1;
721	>	idat.dVdFQ2 = &dVdFQ2;
722	>	idat.eField1 = &eField1;
723	>	idat.eField2 = &eField2;
724	>	idat.f1 = &f1;
725	>	idat.sw = &sw;
726	>	idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
727	>	idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE) ? true : false;
728	>	idat.doParticlePot = doParticlePot_;
729	>	idat.doElectricField = doElectricField_;
730	>	sdat.doParticlePot = doParticlePot_;
731	>
732	>	loopEnd = PAIR_LOOP;
733	>	if (info_->requiresPrepair() ) {
734	>	loopStart = PREPAIR_LOOP;
735	>	} else {
736	>	loopStart = PAIR_LOOP;
737		}
738	+	for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
739	+
740	+	if (iLoop == loopStart) {
741	+	bool update_nlist = fDecomp_->checkNeighborList();
742	+	if (update_nlist) {
743	+	if (!usePeriodicBoundaryConditions_)
744	+	Mat3x3d bbox = thermo->getBoundingBox();
745	+	neighborList = fDecomp_->buildNeighborList();
746	+	}
747	+	}
748
749	<	//store the tau and long range potential
750	<	curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
751	<	curSnapshot->statData.setTau(tau);
752	<	}
749	>	for (vector<pair<int, int> >::iterator it = neighborList.begin();
750	>	it != neighborList.end(); ++it) {
751	>
752	>	cg1 = (*it).first;
753	>	cg2 = (*it).second;
754	>
755	>	cuts = fDecomp_->getGroupCutoffs(cg1, cg2);
756	>
757	>	d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
758	>
759	>	curSnapshot->wrapVector(d_grp);
760	>	rgrpsq = d_grp.lengthSquare();
761	>	rCutSq = cuts.second;
762
763	+	if (rgrpsq < rCutSq) {
764	+	idat.rcut = &cuts.first;
765	+	if (iLoop == PAIR_LOOP) {
766	+	vij = 0.0;
767	+	fij = V3Zero;
768	+	eField1 = V3Zero;
769	+	eField2 = V3Zero;
770	+	}
771	+
772	+	in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
773	+	rgrp);
774
775	+	atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
776	+	atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
777	+
778	+	if (doHeatFlux_)
779	+	gvel2 = fDecomp_->getGroupVelocityColumn(cg2);
780	+
781	+	for (ia = atomListRow.begin();
782	+	ia != atomListRow.end(); ++ia) {
783	+	atom1 = (*ia);
784	+
785	+	for (jb = atomListColumn.begin();
786	+	jb != atomListColumn.end(); ++jb) {
787	+	atom2 = (*jb);
788	+
789	+	if (!fDecomp_->skipAtomPair(atom1, atom2, cg1, cg2)) {
790	+
791	+	vpair = 0.0;
792	+	workPot = 0.0;
793	+	exPot = 0.0;
794	+	f1 = V3Zero;
795	+	dVdFQ1 = 0.0;
796	+	dVdFQ2 = 0.0;
797	+
798	+	fDecomp_->fillInteractionData(idat, atom1, atom2);
799	+
800	+	topoDist = fDecomp_->getTopologicalDistance(atom1, atom2);
801	+	vdwMult = vdwScale_[topoDist];
802	+	electroMult = electrostaticScale_[topoDist];
803	+
804	+	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
805	+	idat.d = &d_grp;
806	+	idat.r2 = &rgrpsq;
807	+	if (doHeatFlux_)
808	+	vel2 = gvel2;
809	+	} else {
810	+	d = fDecomp_->getInteratomicVector(atom1, atom2);
811	+	curSnapshot->wrapVector( d );
812	+	r2 = d.lengthSquare();
813	+	idat.d = &d;
814	+	idat.r2 = &r2;
815	+	if (doHeatFlux_)
816	+	vel2 = fDecomp_->getAtomVelocityColumn(atom2);
817	+	}
818	+
819	+	r = sqrt( *(idat.r2) );
820	+	idat.rij = &r;
821	+
822	+	if (iLoop == PREPAIR_LOOP) {
823	+	interactionMan_->doPrePair(idat);
824	+	} else {
825	+	interactionMan_->doPair(idat);
826	+	fDecomp_->unpackInteractionData(idat, atom1, atom2);
827	+	vij += vpair;
828	+	fij += f1;
829	+	stressTensor -= outProduct( *(idat.d), f1);
830	+	if (doHeatFlux_)
831	+	fDecomp_->addToHeatFlux(*(idat.d) * dot(f1, vel2));
832	+	}
833	+	}
834	+	}
835	+	}
836	+
837	+	if (iLoop == PAIR_LOOP) {
838	+	if (in_switching_region) {
839	+	swderiv = vij * dswdr / rgrp;
840	+	fg = swderiv * d_grp;
841	+	fij += fg;
842	+
843	+	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
844	+	if (!fDecomp_->skipAtomPair(atomListRow[0],
845	+	atomListColumn[0],
846	+	cg1, cg2)) {
847	+	stressTensor -= outProduct( *(idat.d), fg);
848	+	if (doHeatFlux_)
849	+	fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2));
850	+	}
851	+	}
852	+
853	+	for (ia = atomListRow.begin();
854	+	ia != atomListRow.end(); ++ia) {
855	+	atom1 = (*ia);
856	+	mf = fDecomp_->getMassFactorRow(atom1);
857	+	// fg is the force on atom ia due to cutoff group's
858	+	// presence in switching region
859	+	fg = swderiv * d_grp * mf;
860	+	fDecomp_->addForceToAtomRow(atom1, fg);
861	+	if (atomListRow.size() > 1) {
862	+	if (info_->usesAtomicVirial()) {
863	+	// find the distance between the atom
864	+	// and the center of the cutoff group:
865	+	dag = fDecomp_->getAtomToGroupVectorRow(atom1, cg1);
866	+	stressTensor -= outProduct(dag, fg);
867	+	if (doHeatFlux_)
868	+	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
869	+	}
870	+	}
871	+	}
872	+	for (jb = atomListColumn.begin();
873	+	jb != atomListColumn.end(); ++jb) {
874	+	atom2 = (*jb);
875	+	mf = fDecomp_->getMassFactorColumn(atom2);
876	+	// fg is the force on atom jb due to cutoff group's
877	+	// presence in switching region
878	+	fg = -swderiv * d_grp * mf;
879	+	fDecomp_->addForceToAtomColumn(atom2, fg);
880	+
881	+	if (atomListColumn.size() > 1) {
882	+	if (info_->usesAtomicVirial()) {
883	+	// find the distance between the atom
884	+	// and the center of the cutoff group:
885	+	dag = fDecomp_->getAtomToGroupVectorColumn(atom2, cg2);
886	+	stressTensor -= outProduct(dag, fg);
887	+	if (doHeatFlux_)
888	+	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
889	+	}
890	+	}
891	+	}
892	+	}
893	+	//if (!info_->usesAtomicVirial()) {
894	+	//  stressTensor -= outProduct(d_grp, fij);
895	+	//  if (doHeatFlux_)
896	+	//     fDecomp_->addToHeatFlux( d_grp * dot(fij, vel2));
897	+	//}
898	+	}
899	+	}
900	+	}
901	+
902	+	if (iLoop == PREPAIR_LOOP) {
903	+	if (info_->requiresPrepair()) {
904	+
905	+	fDecomp_->collectIntermediateData();
906	+
907	+	for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
908	+	fDecomp_->fillSelfData(sdat, atom1);
909	+	interactionMan_->doPreForce(sdat);
910	+	}
911	+
912	+	fDecomp_->distributeIntermediateData();
913	+
914	+	}
915	+	}
916	+	}
917	+
918	+	// collects pairwise information
919	+	fDecomp_->collectData();
920	+
921	+	if (info_->requiresSelfCorrection()) {
922	+	for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
923	+	fDecomp_->fillSelfData(sdat, atom1);
924	+	interactionMan_->doSelfCorrection(sdat);
925	+	}
926	+	}
927	+
928	+	// collects single-atom information
929	+	fDecomp_->collectSelfData();
930	+
931	+	longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
932	+	*(fDecomp_->getPairwisePotential());
933	+
934	+	curSnapshot->setLongRangePotential(longRangePotential);
935	+
936	+	curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) +
937	+	*(fDecomp_->getExcludedPotential()));
938	+
939	+	}
940	+
941	+
942		void ForceManager::postCalculation() {
943	+
944	+	vector<Perturbation*>::iterator pi;
945	+	for (pi = perturbations_.begin(); pi != perturbations_.end(); ++pi) {
946	+	(*pi)->applyPerturbation();
947	+	}
948	+
949		SimInfo::MoleculeIterator mi;
950		Molecule* mol;
951		Molecule::RigidBodyIterator rbIter;
952		RigidBody* rb;
953	<
953	>	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
954	>
955		// collect the atomic forces onto rigid bodies
956	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
957	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
958	<	rb->calcForcesAndTorques();
956	>
957	>	for (mol = info_->beginMolecule(mi); mol != NULL;
958	>	mol = info_->nextMolecule(mi)) {
959	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
960	>	rb = mol->nextRigidBody(rbIter)) {
961	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
962	>	stressTensor += rbTau;
963		}
964		}
965	+
966	+	#ifdef IS_MPI
967	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9,
968	+	MPI::REALTYPE, MPI::SUM);
969	+	#endif
970	+	curSnapshot->setStressTensor(stressTensor);
971	+
972	+	if (info_->getSimParams()->getUseLongRangeCorrections()) {
973	+	/*
974	+	RealType vol = curSnapshot->getVolume();
975	+	RealType Elrc(0.0);
976	+	RealType Wlrc(0.0);
977
978	<	}
978	>	set<AtomType*>::iterator i;
979	>	set<AtomType*>::iterator j;
980	>
981	>	RealType n_i, n_j;
982	>	RealType rho_i, rho_j;
983	>	pair<RealType, RealType> LRI;
984	>
985	>	for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
986	>	n_i = RealType(info_->getGlobalCountOfType(*i));
987	>	rho_i = n_i /  vol;
988	>	for (j = atomTypes_.begin(); j != atomTypes_.end(); ++j) {
989	>	n_j = RealType(info_->getGlobalCountOfType(*j));
990	>	rho_j = n_j / vol;
991	>
992	>	LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) );
993
994	<	} //end namespace oopse
994	>	Elrc += n_i   * rho_j * LRI.first;
995	>	Wlrc -= rho_i * rho_j * LRI.second;
996	>	}
997	>	}
998	>	Elrc *= 2.0 * NumericConstant::PI;
999	>	Wlrc *= 2.0 * NumericConstant::PI;
1000	>
1001	>	RealType lrp = curSnapshot->getLongRangePotential();
1002	>	curSnapshot->setLongRangePotential(lrp + Elrc);
1003	>	stressTensor += Wlrc * SquareMatrix3<RealType>::identity();
1004	>	curSnapshot->setStressTensor(stressTensor);
1005	>	*/
1006	>
1007	>	}
1008	>	}
1009	>	}

Comparing:
trunk/src/brains/ForceManager.cpp (property svn:keywords), Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
branches/development/src/brains/ForceManager.cpp (property svn:keywords), Revision 1874 by gezelter, Wed May 15 15:09:35 2013 UTC

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