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

Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1925 by gezelter, Wed Aug 7 15:24:16 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, TAYLOR_SHIFTED,
102	>	*                        SHIFTED_POTENTIAL, or EWALD_FULL)
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	>	stringToCutoffMethod["TAYLOR_SHIFTED"] = TAYLOR_SHIFTED;
175	>	stringToCutoffMethod["EWALD_FULL"] = EWALD_FULL;
176	>
177	>	if (simParams_->haveCutoffMethod()) {
178	>	string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
179	>	map<string, CutoffMethod>::iterator i;
180	>	i = stringToCutoffMethod.find(cutMeth);
181	>	if (i == stringToCutoffMethod.end()) {
182	>	sprintf(painCave.errMsg,
183	>	"ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
184	>	"\tShould be one of: "
185	>	"HARD, SWITCHED, SHIFTED_POTENTIAL, TAYLOR_SHIFTED,\n"
186	>	"\tSHIFTED_FORCE, or EWALD_FULL\n",
187	>	cutMeth.c_str());
188	>	painCave.isFatal = 1;
189	>	painCave.severity = OPENMD_ERROR;
190	>	simError();
191	>	} else {
192	>	cutoffMethod_ = i->second;
193	>	}
194	>	} else {
195	>	if (mdFileVersion > 1) {
196	>	sprintf(painCave.errMsg,
197	>	"ForceManager::setupCutoffs: No value was set for the cutoffMethod.\n"
198	>	"\tOpenMD will use SHIFTED_FORCE.\n");
199	>	painCave.isFatal = 0;
200	>	painCave.severity = OPENMD_INFO;
201	>	simError();
202	>	cutoffMethod_ = SHIFTED_FORCE;
203	>	} else {
204	>	// handle the case where the old file version was in play
205	>	// (there should be no cutoffMethod, so we have to deduce it
206	>	// from other data).
207	>
208	>	sprintf(painCave.errMsg,
209	>	"ForceManager::setupCutoffs : DEPRECATED FILE FORMAT!\n"
210	>	"\tOpenMD found a file which does not set a cutoffMethod.\n"
211	>	"\tOpenMD will attempt to deduce a cutoffMethod using the\n"
212	>	"\tbehavior of the older (version 1) code.  To remove this\n"
213	>	"\twarning, add an explicit cutoffMethod and change the top\n"
214	>	"\tof the file so that it begins with <OpenMD version=2>\n");
215	>	painCave.isFatal = 0;
216	>	painCave.severity = OPENMD_WARNING;
217	>	simError();
218	>
219	>	// The old file version tethered the shifting behavior to the
220	>	// electrostaticSummationMethod keyword.
221
222	+	if (simParams_->haveElectrostaticSummationMethod()) {
223	+	string myMethod = simParams_->getElectrostaticSummationMethod();
224	+	toUpper(myMethod);
225	+
226	+	if (myMethod == "SHIFTED_POTENTIAL") {
227	+	cutoffMethod_ = SHIFTED_POTENTIAL;
228	+	} else if (myMethod == "SHIFTED_FORCE") {
229	+	cutoffMethod_ = SHIFTED_FORCE;
230	+	} else if (myMethod == "TAYLOR_SHIFTED") {
231	+	cutoffMethod_ = TAYLOR_SHIFTED;
232	+	} else if (myMethod == "EWALD_FULL") {
233	+	cutoffMethod_ = EWALD_FULL;
234	+	}
235	+
236	+	if (simParams_->haveSwitchingRadius())
237	+	rSwitch_ = simParams_->getSwitchingRadius();
238	+
239	+	if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE" ||
240	+	myMethod == "TAYLOR_SHIFTED" || myMethod == "EWALD_FULL") {
241	+	if (simParams_->haveSwitchingRadius()){
242	+	sprintf(painCave.errMsg,
243	+	"ForceManager::setupCutoffs : DEPRECATED ERROR MESSAGE\n"
244	+	"\tA value was set for the switchingRadius\n"
245	+	"\teven though the electrostaticSummationMethod was\n"
246	+	"\tset to %s\n", myMethod.c_str());
247	+	painCave.severity = OPENMD_WARNING;
248	+	painCave.isFatal = 1;
249	+	simError();
250	+	}
251	+	}
252	+	if (abs(rCut_ - rSwitch_) < 0.0001) {
253	+	if (cutoffMethod_ == SHIFTED_FORCE) {
254	+	sprintf(painCave.errMsg,
255	+	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
256	+	"\tcutoffRadius and switchingRadius are set to the\n"
257	+	"\tsame value.  OpenMD will use shifted force\n"
258	+	"\tpotentials instead of switching functions.\n");
259	+	painCave.isFatal = 0;
260	+	painCave.severity = OPENMD_WARNING;
261	+	simError();
262	+	} else {
263	+	cutoffMethod_ = SHIFTED_POTENTIAL;
264	+	sprintf(painCave.errMsg,
265	+	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
266	+	"\tcutoffRadius and switchingRadius are set to the\n"
267	+	"\tsame value.  OpenMD will use shifted potentials\n"
268	+	"\tinstead of switching functions.\n");
269	+	painCave.isFatal = 0;
270	+	painCave.severity = OPENMD_WARNING;
271	+	simError();
272	+	}
273	+	}
274	+	}
275	+	}
276	+	}
277	+
278	+	map<string, CutoffPolicy> stringToCutoffPolicy;
279	+	stringToCutoffPolicy["MIX"] = MIX;
280	+	stringToCutoffPolicy["MAX"] = MAX;
281	+	stringToCutoffPolicy["TRADITIONAL"] = TRADITIONAL;
282	+
283	+	string cutPolicy;
284	+	if (forceFieldOptions_.haveCutoffPolicy()){
285	+	cutPolicy = forceFieldOptions_.getCutoffPolicy();
286	+	}else if (simParams_->haveCutoffPolicy()) {
287	+	cutPolicy = simParams_->getCutoffPolicy();
288	+	}
289	+
290	+	if (!cutPolicy.empty()){
291	+	toUpper(cutPolicy);
292	+	map<string, CutoffPolicy>::iterator i;
293	+	i = stringToCutoffPolicy.find(cutPolicy);
294	+
295	+	if (i == stringToCutoffPolicy.end()) {
296	+	sprintf(painCave.errMsg,
297	+	"ForceManager::setupCutoffs: Could not find chosen cutoffPolicy %s\n"
298	+	"\tShould be one of: "
299	+	"MIX, MAX, or TRADITIONAL\n",
300	+	cutPolicy.c_str());
301	+	painCave.isFatal = 1;
302	+	painCave.severity = OPENMD_ERROR;
303	+	simError();
304	+	} else {
305	+	cutoffPolicy_ = i->second;
306	+	}
307	+	} else {
308	+	sprintf(painCave.errMsg,
309	+	"ForceManager::setupCutoffs: No value was set for the cutoffPolicy.\n"
310	+	"\tOpenMD will use TRADITIONAL.\n");
311	+	painCave.isFatal = 0;
312	+	painCave.severity = OPENMD_INFO;
313	+	simError();
314	+	cutoffPolicy_ = TRADITIONAL;
315	+	}
316	+
317	+	fDecomp_->setCutoffPolicy(cutoffPolicy_);
318	+
319	+	// create the switching function object:
320	+
321	+	switcher_ = new SwitchingFunction();
322	+
323	+	if (cutoffMethod_ == SWITCHED) {
324	+	if (simParams_->haveSwitchingRadius()) {
325	+	rSwitch_ = simParams_->getSwitchingRadius();
326	+	if (rSwitch_ > rCut_) {
327	+	sprintf(painCave.errMsg,
328	+	"ForceManager::setupCutoffs: switchingRadius (%f) is larger "
329	+	"than the cutoffRadius(%f)\n", rSwitch_, rCut_);
330	+	painCave.isFatal = 1;
331	+	painCave.severity = OPENMD_ERROR;
332	+	simError();
333	+	}
334	+	} else {
335	+	rSwitch_ = 0.85 * rCut_;
336	+	sprintf(painCave.errMsg,
337	+	"ForceManager::setupCutoffs: No value was set for the switchingRadius.\n"
338	+	"\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
339	+	"\tswitchingRadius = %f. for this simulation\n", rSwitch_);
340	+	painCave.isFatal = 0;
341	+	painCave.severity = OPENMD_WARNING;
342	+	simError();
343	+	}
344	+	} else {
345	+	if (mdFileVersion > 1) {
346	+	// throw an error if we define a switching radius and don't need one.
347	+	// older file versions should not do this.
348	+	if (simParams_->haveSwitchingRadius()) {
349	+	map<string, CutoffMethod>::const_iterator it;
350	+	string theMeth;
351	+	for (it = stringToCutoffMethod.begin();
352	+	it != stringToCutoffMethod.end(); ++it) {
353	+	if (it->second == cutoffMethod_) {
354	+	theMeth = it->first;
355	+	break;
356	+	}
357	+	}
358	+	sprintf(painCave.errMsg,
359	+	"ForceManager::setupCutoffs: the cutoffMethod (%s)\n"
360	+	"\tis not set to SWITCHED, so switchingRadius value\n"
361	+	"\twill be ignored for this simulation\n", theMeth.c_str());
362	+	painCave.isFatal = 0;
363	+	painCave.severity = OPENMD_WARNING;
364	+	simError();
365	+	}
366	+	}
367	+	rSwitch_ = rCut_;
368	+	}
369	+
370	+	// Default to cubic switching function.
371	+	sft_ = cubic;
372	+	if (simParams_->haveSwitchingFunctionType()) {
373	+	string funcType = simParams_->getSwitchingFunctionType();
374	+	toUpper(funcType);
375	+	if (funcType == "CUBIC") {
376	+	sft_ = cubic;
377	+	} else {
378	+	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
379	+	sft_ = fifth_order_poly;
380	+	} else {
381	+	// throw error
382	+	sprintf( painCave.errMsg,
383	+	"ForceManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
384	+	"\tswitchingFunctionType must be one of: "
385	+	"\"cubic\" or \"fifth_order_polynomial\".",
386	+	funcType.c_str() );
387	+	painCave.isFatal = 1;
388	+	painCave.severity = OPENMD_ERROR;
389	+	simError();
390	+	}
391	+	}
392	+	}
393	+	switcher_->setSwitchType(sft_);
394	+	switcher_->setSwitch(rSwitch_, rCut_);
395		}
396
397	+
398	+
399	+
400	+	void ForceManager::initialize() {
401	+
402	+	if (!info_->isTopologyDone()) {
403	+
404	+	info_->update();
405	+	interactionMan_->setSimInfo(info_);
406	+	interactionMan_->initialize();
407	+
408	+	// We want to delay the cutoffs until after the interaction
409	+	// manager has set up the atom-atom interactions so that we can
410	+	// query them for suggested cutoff values
411	+	setupCutoffs();
412	+
413	+	info_->prepareTopology();
414	+
415	+	doParticlePot_ = info_->getSimParams()->getOutputParticlePotential();
416	+	doHeatFlux_ = info_->getSimParams()->getPrintHeatFlux();
417	+	if (doHeatFlux_) doParticlePot_ = true;
418	+
419	+	doElectricField_ = info_->getSimParams()->getOutputElectricField();
420	+
421	+	}
422	+
423	+	ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
424	+
425	+	// Force fields can set options on how to scale van der Waals and
426	+	// electrostatic interactions for atoms connected via bonds, bends
427	+	// and torsions in this case the topological distance between
428	+	// atoms is:
429	+	// 0 = topologically unconnected
430	+	// 1 = bonded together
431	+	// 2 = connected via a bend
432	+	// 3 = connected via a torsion
433	+
434	+	vdwScale_.reserve(4);
435	+	fill(vdwScale_.begin(), vdwScale_.end(), 0.0);
436	+
437	+	electrostaticScale_.reserve(4);
438	+	fill(electrostaticScale_.begin(), electrostaticScale_.end(), 0.0);
439	+
440	+	vdwScale_[0] = 1.0;
441	+	vdwScale_[1] = fopts.getvdw12scale();
442	+	vdwScale_[2] = fopts.getvdw13scale();
443	+	vdwScale_[3] = fopts.getvdw14scale();
444	+
445	+	electrostaticScale_[0] = 1.0;
446	+	electrostaticScale_[1] = fopts.getelectrostatic12scale();
447	+	electrostaticScale_[2] = fopts.getelectrostatic13scale();
448	+	electrostaticScale_[3] = fopts.getelectrostatic14scale();
449	+
450	+	if (info_->getSimParams()->haveElectricField()) {
451	+	ElectricField* eField = new ElectricField(info_);
452	+	perturbations_.push_back(eField);
453	+	}
454	+
455	+	usePeriodicBoundaryConditions_ = info_->getSimParams()->getUsePeriodicBoundaryConditions();
456	+
457	+	fDecomp_->distributeInitialData();
458	+
459	+	initialized_ = true;
460	+
461	+	}
462	+
463	+	void ForceManager::calcForces() {
464	+
465	+	if (!initialized_) initialize();
466	+
467	+	preCalculation();
468	+	shortRangeInteractions();
469	+	longRangeInteractions();
470	+	postCalculation();
471	+	}
472	+
473		void ForceManager::preCalculation() {
474		SimInfo::MoleculeIterator mi;
475		Molecule* mol;
#	Line 76 | Line 477 | namespace oopse {
477		Atom* atom;
478		Molecule::RigidBodyIterator rbIter;
479		RigidBody* rb;
480	+	Molecule::CutoffGroupIterator ci;
481	+	CutoffGroup* cg;
482
483	<	// forces are zeroed here, before any are accumulated.
484	<	// NOTE: do not rezero the forces in Fortran.
485	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
486	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
483	>	// forces and potentials are zeroed here, before any are
484	>	// accumulated.
485	>
486	>	Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
487	>
488	>	snap->setBondPotential(0.0);
489	>	snap->setBendPotential(0.0);
490	>	snap->setTorsionPotential(0.0);
491	>	snap->setInversionPotential(0.0);
492	>
493	>	potVec zeroPot(0.0);
494	>	snap->setLongRangePotential(zeroPot);
495	>	snap->setExcludedPotentials(zeroPot);
496	>
497	>	snap->setRestraintPotential(0.0);
498	>	snap->setRawPotential(0.0);
499	>
500	>	for (mol = info_->beginMolecule(mi); mol != NULL;
501	>	mol = info_->nextMolecule(mi)) {
502	>	for(atom = mol->beginAtom(ai); atom != NULL;
503	>	atom = mol->nextAtom(ai)) {
504		atom->zeroForcesAndTorques();
505		}
506	<
506	>
507		//change the positions of atoms which belong to the rigidbodies
508	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
508	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
509	>	rb = mol->nextRigidBody(rbIter)) {
510		rb->zeroForcesAndTorques();
511		}
512	+
513	+	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
514	+	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
515	+	cg = mol->nextCutoffGroup(ci)) {
516	+	//calculate the center of mass of cutoff group
517	+	cg->updateCOM();
518	+	}
519	+	}
520		}
521
522	+	// Zero out the stress tensor
523	+	stressTensor *= 0.0;
524	+	// Zero out the heatFlux
525	+	fDecomp_->setHeatFlux( Vector3d(0.0) );
526		}
527	<
528	<	void ForceManager::calcShortRangeInteraction() {
527	>
528	>	void ForceManager::shortRangeInteractions() {
529		Molecule* mol;
530		RigidBody* rb;
531		Bond* bond;
532		Bend* bend;
533		Torsion* torsion;
534	+	Inversion* inversion;
535		SimInfo::MoleculeIterator mi;
536		Molecule::RigidBodyIterator rbIter;
537		Molecule::BondIterator bondIter;;
538		Molecule::BendIterator  bendIter;
539		Molecule::TorsionIterator  torsionIter;
540	+	Molecule::InversionIterator  inversionIter;
541	+	RealType bondPotential = 0.0;
542	+	RealType bendPotential = 0.0;
543	+	RealType torsionPotential = 0.0;
544	+	RealType inversionPotential = 0.0;
545
546		//calculate short range interactions
547	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
547	>	for (mol = info_->beginMolecule(mi); mol != NULL;
548	>	mol = info_->nextMolecule(mi)) {
549
550		//change the positions of atoms which belong to the rigidbodies
551	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
552	<	rb->updateAtoms();
551	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
552	>	rb = mol->nextRigidBody(rbIter)) {
553	>	rb->updateAtoms();
554		}
555
556	<	for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
557	<	bond->calcForce();
556	>	for (bond = mol->beginBond(bondIter); bond != NULL;
557	>	bond = mol->nextBond(bondIter)) {
558	>	bond->calcForce(doParticlePot_);
559	>	bondPotential += bond->getPotential();
560		}
561
562	<	for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
563	<	bend->calcForce();
564	<	}
565	<
566	<	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
567	<	torsion->calcForce();
562	>	for (bend = mol->beginBend(bendIter); bend != NULL;
563	>	bend = mol->nextBend(bendIter)) {
564	>
565	>	RealType angle;
566	>	bend->calcForce(angle, doParticlePot_);
567	>	RealType currBendPot = bend->getPotential();
568	>
569	>	bendPotential += bend->getPotential();
570	>	map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
571	>	if (i == bendDataSets.end()) {
572	>	BendDataSet dataSet;
573	>	dataSet.prev.angle = dataSet.curr.angle = angle;
574	>	dataSet.prev.potential = dataSet.curr.potential = currBendPot;
575	>	dataSet.deltaV = 0.0;
576	>	bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend,
577	>	dataSet));
578	>	}else {
579	>	i->second.prev.angle = i->second.curr.angle;
580	>	i->second.prev.potential = i->second.curr.potential;
581	>	i->second.curr.angle = angle;
582	>	i->second.curr.potential = currBendPot;
583	>	i->second.deltaV =  fabs(i->second.curr.potential -
584	>	i->second.prev.potential);
585	>	}
586		}
587	<
587	>
588	>	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL;
589	>	torsion = mol->nextTorsion(torsionIter)) {
590	>	RealType angle;
591	>	torsion->calcForce(angle, doParticlePot_);
592	>	RealType currTorsionPot = torsion->getPotential();
593	>	torsionPotential += torsion->getPotential();
594	>	map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
595	>	if (i == torsionDataSets.end()) {
596	>	TorsionDataSet dataSet;
597	>	dataSet.prev.angle = dataSet.curr.angle = angle;
598	>	dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
599	>	dataSet.deltaV = 0.0;
600	>	torsionDataSets.insert(map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
601	>	}else {
602	>	i->second.prev.angle = i->second.curr.angle;
603	>	i->second.prev.potential = i->second.curr.potential;
604	>	i->second.curr.angle = angle;
605	>	i->second.curr.potential = currTorsionPot;
606	>	i->second.deltaV =  fabs(i->second.curr.potential -
607	>	i->second.prev.potential);
608	>	}
609	>	}
610	>
611	>	for (inversion = mol->beginInversion(inversionIter);
612	>	inversion != NULL;
613	>	inversion = mol->nextInversion(inversionIter)) {
614	>	RealType angle;
615	>	inversion->calcForce(angle, doParticlePot_);
616	>	RealType currInversionPot = inversion->getPotential();
617	>	inversionPotential += inversion->getPotential();
618	>	map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
619	>	if (i == inversionDataSets.end()) {
620	>	InversionDataSet dataSet;
621	>	dataSet.prev.angle = dataSet.curr.angle = angle;
622	>	dataSet.prev.potential = dataSet.curr.potential = currInversionPot;
623	>	dataSet.deltaV = 0.0;
624	>	inversionDataSets.insert(map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
625	>	}else {
626	>	i->second.prev.angle = i->second.curr.angle;
627	>	i->second.prev.potential = i->second.curr.potential;
628	>	i->second.curr.angle = angle;
629	>	i->second.curr.potential = currInversionPot;
630	>	i->second.deltaV =  fabs(i->second.curr.potential -
631	>	i->second.prev.potential);
632	>	}
633	>	}
634		}
128	–
129	–	double  shortRangePotential = 0.0;
130	–	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
131	–	shortRangePotential += mol->getPotential();
132	–	}
635
636	+	#ifdef IS_MPI
637	+	// Collect from all nodes.  This should eventually be moved into a
638	+	// SystemDecomposition, but this is a better place than in
639	+	// Thermo to do the collection.
640	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bondPotential, 1, MPI::REALTYPE,
641	+	MPI::SUM);
642	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &bendPotential, 1, MPI::REALTYPE,
643	+	MPI::SUM);
644	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &torsionPotential, 1,
645	+	MPI::REALTYPE, MPI::SUM);
646	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &inversionPotential, 1,
647	+	MPI::REALTYPE, MPI::SUM);
648	+	#endif
649	+
650		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
135	–	curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
136	–	}
651
652	<	void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
653	<	Snapshot* curSnapshot;
654	<	DataStorage* config;
655	<	double* frc;
142	<	double* pos;
143	<	double* trq;
144	<	double* A;
145	<	double* electroFrame;
146	<	double* rc;
652	>	curSnapshot->setBondPotential(bondPotential);
653	>	curSnapshot->setBendPotential(bendPotential);
654	>	curSnapshot->setTorsionPotential(torsionPotential);
655	>	curSnapshot->setInversionPotential(inversionPotential);
656
657	<	//get current snapshot from SimInfo
658	<	curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
657	>	// RealType shortRangePotential = bondPotential + bendPotential +
658	>	//   torsionPotential +  inversionPotential;
659
660	<	//get array pointers
661	<	config = &(curSnapshot->atomData);
662	<	frc = config->getArrayPointer(DataStorage::dslForce);
663	<	pos = config->getArrayPointer(DataStorage::dslPosition);
155	<	trq = config->getArrayPointer(DataStorage::dslTorque);
156	<	A   = config->getArrayPointer(DataStorage::dslAmat);
157	<	electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
660	>	// curSnapshot->setShortRangePotential(shortRangePotential);
661	>	}
662	>
663	>	void ForceManager::longRangeInteractions() {
664
665	+	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
666	+	DataStorage* config = &(curSnapshot->atomData);
667	+	DataStorage* cgConfig = &(curSnapshot->cgData);
668	+
669	+
670		//calculate the center of mass of cutoff group
671	+
672		SimInfo::MoleculeIterator mi;
673		Molecule* mol;
674		Molecule::CutoffGroupIterator ci;
675		CutoffGroup* cg;
164	–	Vector3d com;
165	–	std::vector<Vector3d> rcGroup;
166	–
167	–	if(info_->getNCutoffGroups() > 0){
676
677	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
678	<	for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
679	<	cg->getCOM(com);
680	<	rcGroup.push_back(com);
677	>	if(info_->getNCutoffGroups() > 0){
678	>	for (mol = info_->beginMolecule(mi); mol != NULL;
679	>	mol = info_->nextMolecule(mi)) {
680	>	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
681	>	cg = mol->nextCutoffGroup(ci)) {
682	>	cg->updateCOM();
683		}
684	<	}// end for (mol)
175	<
176	<	rc = rcGroup[0].getArrayPointer();
684	>	}
685		} else {
686	<	// center of mass of the group is the same as position of the atom  if cutoff group does not exist
687	<	rc = pos;
686	>	// center of mass of the group is the same as position of the atom
687	>	// if cutoff group does not exist
688	>	cgConfig->position = config->position;
689	>	cgConfig->velocity = config->velocity;
690		}
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;
691
692	<	doForceLoop( pos,
693	<	rc,
694	<	A,
695	<	electroFrame,
696	<	frc,
697	<	trq,
698	<	tau.getArrayPointer(),
699	<	&longRangePotential,
700	<	&passedCalcPot,
701	<	&passedCalcStress,
702	<	&isError );
692	>	fDecomp_->zeroWorkArrays();
693	>	fDecomp_->distributeData();
694	>
695	>	int cg1, cg2, atom1, atom2, topoDist;
696	>	Vector3d d_grp, dag, d, gvel2, vel2;
697	>	RealType rgrpsq, rgrp, r2, r;
698	>	RealType electroMult, vdwMult;
699	>	RealType vij;
700	>	Vector3d fij, fg, f1;
701	>	tuple3<RealType, RealType, RealType> cuts;
702	>	RealType rCut, rCutSq, rListSq;
703	>	bool in_switching_region;
704	>	RealType sw, dswdr, swderiv;
705	>	vector<int> atomListColumn, atomListRow;
706	>	InteractionData idat;
707	>	SelfData sdat;
708	>	RealType mf;
709	>	RealType vpair;
710	>	RealType dVdFQ1(0.0);
711	>	RealType dVdFQ2(0.0);
712	>	potVec longRangePotential(0.0);
713	>	RealType reciprocalPotential(0.0);
714	>	potVec workPot(0.0);
715	>	potVec exPot(0.0);
716	>	Vector3d eField1(0.0);
717	>	Vector3d eField2(0.0);
718	>	vector<int>::iterator ia, jb;
719
720	<	if( isError ){
721	<	sprintf( painCave.errMsg,
722	<	"Error returned from the fortran force calculation.\n" );
723	<	painCave.isFatal = 1;
724	<	simError();
720	>	int loopStart, loopEnd;
721	>
722	>	idat.rcut = &rCut;
723	>	idat.vdwMult = &vdwMult;
724	>	idat.electroMult = &electroMult;
725	>	idat.pot = &workPot;
726	>	idat.excludedPot = &exPot;
727	>	sdat.pot = fDecomp_->getEmbeddingPotential();
728	>	sdat.excludedPot = fDecomp_->getExcludedSelfPotential();
729	>	idat.vpair = &vpair;
730	>	idat.dVdFQ1 = &dVdFQ1;
731	>	idat.dVdFQ2 = &dVdFQ2;
732	>	idat.eField1 = &eField1;
733	>	idat.eField2 = &eField2;
734	>	idat.f1 = &f1;
735	>	idat.sw = &sw;
736	>	idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
737	>	idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE || cutoffMethod_ == TAYLOR_SHIFTED) ? true : false;
738	>	idat.doParticlePot = doParticlePot_;
739	>	idat.doElectricField = doElectricField_;
740	>	sdat.doParticlePot = doParticlePot_;
741	>
742	>	loopEnd = PAIR_LOOP;
743	>	if (info_->requiresPrepair() ) {
744	>	loopStart = PREPAIR_LOOP;
745	>	} else {
746	>	loopStart = PAIR_LOOP;
747		}
748	+	for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
749	+
750	+	if (iLoop == loopStart) {
751	+	bool update_nlist = fDecomp_->checkNeighborList();
752	+	if (update_nlist) {
753	+	if (!usePeriodicBoundaryConditions_)
754	+	Mat3x3d bbox = thermo->getBoundingBox();
755	+	fDecomp_->buildNeighborList(neighborList_);
756	+	}
757	+	}
758
759	<	//store the tau and long range potential
760	<	curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
761	<	curSnapshot->statData.setTau(tau);
762	<	}
759	>	for (vector<pair<int, int> >::iterator it = neighborList_.begin();
760	>	it != neighborList_.end(); ++it) {
761	>
762	>	cg1 = (*it).first;
763	>	cg2 = (*it).second;
764	>
765	>	fDecomp_->getGroupCutoffs(cg1, cg2, rCut, rCutSq, rListSq);
766
767	+	d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
768
769	+	// already wrapped in the getIntergroupVector call:
770	+	// curSnapshot->wrapVector(d_grp);
771	+	rgrpsq = d_grp.lengthSquare();
772	+
773	+	if (rgrpsq < rCutSq) {
774	+	if (iLoop == PAIR_LOOP) {
775	+	vij = 0.0;
776	+	fij.zero();
777	+	eField1.zero();
778	+	eField2.zero();
779	+	}
780	+
781	+	in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
782	+	rgrp);
783	+
784	+	atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
785	+	atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
786	+
787	+	if (doHeatFlux_)
788	+	gvel2 = fDecomp_->getGroupVelocityColumn(cg2);
789	+
790	+	for (ia = atomListRow.begin();
791	+	ia != atomListRow.end(); ++ia) {
792	+	atom1 = (*ia);
793	+
794	+	for (jb = atomListColumn.begin();
795	+	jb != atomListColumn.end(); ++jb) {
796	+	atom2 = (*jb);
797	+
798	+	if (!fDecomp_->skipAtomPair(atom1, atom2, cg1, cg2)) {
799	+
800	+	vpair = 0.0;
801	+	workPot = 0.0;
802	+	exPot = 0.0;
803	+	f1.zero();
804	+	dVdFQ1 = 0.0;
805	+	dVdFQ2 = 0.0;
806	+
807	+	fDecomp_->fillInteractionData(idat, atom1, atom2);
808	+
809	+	topoDist = fDecomp_->getTopologicalDistance(atom1, atom2);
810	+	vdwMult = vdwScale_[topoDist];
811	+	electroMult = electrostaticScale_[topoDist];
812	+
813	+	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
814	+	idat.d = &d_grp;
815	+	idat.r2 = &rgrpsq;
816	+	if (doHeatFlux_)
817	+	vel2 = gvel2;
818	+	} else {
819	+	d = fDecomp_->getInteratomicVector(atom1, atom2);
820	+	curSnapshot->wrapVector( d );
821	+	r2 = d.lengthSquare();
822	+	idat.d = &d;
823	+	idat.r2 = &r2;
824	+	if (doHeatFlux_)
825	+	vel2 = fDecomp_->getAtomVelocityColumn(atom2);
826	+	}
827	+
828	+	r = sqrt( *(idat.r2) );
829	+	idat.rij = &r;
830	+
831	+	if (iLoop == PREPAIR_LOOP) {
832	+	interactionMan_->doPrePair(idat);
833	+	} else {
834	+	interactionMan_->doPair(idat);
835	+	fDecomp_->unpackInteractionData(idat, atom1, atom2);
836	+	vij += vpair;
837	+	fij += f1;
838	+	stressTensor -= outProduct( *(idat.d), f1);
839	+	if (doHeatFlux_)
840	+	fDecomp_->addToHeatFlux(*(idat.d) * dot(f1, vel2));
841	+	}
842	+	}
843	+	}
844	+	}
845	+
846	+	if (iLoop == PAIR_LOOP) {
847	+	if (in_switching_region) {
848	+	swderiv = vij * dswdr / rgrp;
849	+	fg = swderiv * d_grp;
850	+	fij += fg;
851	+
852	+	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
853	+	if (!fDecomp_->skipAtomPair(atomListRow[0],
854	+	atomListColumn[0],
855	+	cg1, cg2)) {
856	+	stressTensor -= outProduct( *(idat.d), fg);
857	+	if (doHeatFlux_)
858	+	fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2));
859	+	}
860	+	}
861	+
862	+	for (ia = atomListRow.begin();
863	+	ia != atomListRow.end(); ++ia) {
864	+	atom1 = (*ia);
865	+	mf = fDecomp_->getMassFactorRow(atom1);
866	+	// fg is the force on atom ia due to cutoff group's
867	+	// presence in switching region
868	+	fg = swderiv * d_grp * mf;
869	+	fDecomp_->addForceToAtomRow(atom1, fg);
870	+	if (atomListRow.size() > 1) {
871	+	if (info_->usesAtomicVirial()) {
872	+	// find the distance between the atom
873	+	// and the center of the cutoff group:
874	+	dag = fDecomp_->getAtomToGroupVectorRow(atom1, cg1);
875	+	stressTensor -= outProduct(dag, fg);
876	+	if (doHeatFlux_)
877	+	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
878	+	}
879	+	}
880	+	}
881	+	for (jb = atomListColumn.begin();
882	+	jb != atomListColumn.end(); ++jb) {
883	+	atom2 = (*jb);
884	+	mf = fDecomp_->getMassFactorColumn(atom2);
885	+	// fg is the force on atom jb due to cutoff group's
886	+	// presence in switching region
887	+	fg = -swderiv * d_grp * mf;
888	+	fDecomp_->addForceToAtomColumn(atom2, fg);
889	+
890	+	if (atomListColumn.size() > 1) {
891	+	if (info_->usesAtomicVirial()) {
892	+	// find the distance between the atom
893	+	// and the center of the cutoff group:
894	+	dag = fDecomp_->getAtomToGroupVectorColumn(atom2, cg2);
895	+	stressTensor -= outProduct(dag, fg);
896	+	if (doHeatFlux_)
897	+	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
898	+	}
899	+	}
900	+	}
901	+	}
902	+	//if (!info_->usesAtomicVirial()) {
903	+	//  stressTensor -= outProduct(d_grp, fij);
904	+	//  if (doHeatFlux_)
905	+	//     fDecomp_->addToHeatFlux( d_grp * dot(fij, vel2));
906	+	//}
907	+	}
908	+	}
909	+	}
910	+
911	+	if (iLoop == PREPAIR_LOOP) {
912	+	if (info_->requiresPrepair()) {
913	+
914	+	fDecomp_->collectIntermediateData();
915	+
916	+	for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
917	+	fDecomp_->fillSelfData(sdat, atom1);
918	+	interactionMan_->doPreForce(sdat);
919	+	}
920	+
921	+	fDecomp_->distributeIntermediateData();
922	+
923	+	}
924	+	}
925	+	}
926	+
927	+	// collects pairwise information
928	+	fDecomp_->collectData();
929	+	if (cutoffMethod_ == EWALD_FULL) {
930	+	interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
931	+
932	+	curSnapshot->setReciprocalPotential(reciprocalPotential);
933	+	}
934	+
935	+	if (info_->requiresSelfCorrection()) {
936	+	for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
937	+	fDecomp_->fillSelfData(sdat, atom1);
938	+	interactionMan_->doSelfCorrection(sdat);
939	+	}
940	+	}
941	+
942	+	// collects single-atom information
943	+	fDecomp_->collectSelfData();
944	+
945	+	longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
946	+	*(fDecomp_->getPairwisePotential());
947	+
948	+	curSnapshot->setLongRangePotential(longRangePotential);
949	+
950	+	curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) +
951	+	*(fDecomp_->getExcludedPotential()));
952	+
953	+	}
954	+
955		void ForceManager::postCalculation() {
956	+
957	+	vector<Perturbation*>::iterator pi;
958	+	for (pi = perturbations_.begin(); pi != perturbations_.end(); ++pi) {
959	+	(*pi)->applyPerturbation();
960	+	}
961	+
962		SimInfo::MoleculeIterator mi;
963		Molecule* mol;
964		Molecule::RigidBodyIterator rbIter;
965		RigidBody* rb;
966	<
966	>	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
967	>
968		// collect the atomic forces onto rigid bodies
969	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
970	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
971	<	rb->calcForcesAndTorques();
969	>
970	>	for (mol = info_->beginMolecule(mi); mol != NULL;
971	>	mol = info_->nextMolecule(mi)) {
972	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
973	>	rb = mol->nextRigidBody(rbIter)) {
974	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
975	>	stressTensor += rbTau;
976		}
977		}
978	+
979	+	#ifdef IS_MPI
980	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, stressTensor.getArrayPointer(), 9,
981	+	MPI::REALTYPE, MPI::SUM);
982	+	#endif
983	+	curSnapshot->setStressTensor(stressTensor);
984	+
985	+	if (info_->getSimParams()->getUseLongRangeCorrections()) {
986	+	/*
987	+	RealType vol = curSnapshot->getVolume();
988	+	RealType Elrc(0.0);
989	+	RealType Wlrc(0.0);
990
991	<	}
991	>	set<AtomType*>::iterator i;
992	>	set<AtomType*>::iterator j;
993	>
994	>	RealType n_i, n_j;
995	>	RealType rho_i, rho_j;
996	>	pair<RealType, RealType> LRI;
997	>
998	>	for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
999	>	n_i = RealType(info_->getGlobalCountOfType(*i));
1000	>	rho_i = n_i /  vol;
1001	>	for (j = atomTypes_.begin(); j != atomTypes_.end(); ++j) {
1002	>	n_j = RealType(info_->getGlobalCountOfType(*j));
1003	>	rho_j = n_j / vol;
1004	>
1005	>	LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) );
1006
1007	<	} //end namespace oopse
1007	>	Elrc += n_i   * rho_j * LRI.first;
1008	>	Wlrc -= rho_i * rho_j * LRI.second;
1009	>	}
1010	>	}
1011	>	Elrc *= 2.0 * NumericConstant::PI;
1012	>	Wlrc *= 2.0 * NumericConstant::PI;
1013	>
1014	>	RealType lrp = curSnapshot->getLongRangePotential();
1015	>	curSnapshot->setLongRangePotential(lrp + Elrc);
1016	>	stressTensor += Wlrc * SquareMatrix3<RealType>::identity();
1017	>	curSnapshot->setStressTensor(stressTensor);
1018	>	*/
1019	>
1020	>	}
1021	>	}
1022	>	}

Comparing trunk/src/brains/ForceManager.cpp (property svn:keywords):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1925 by gezelter, Wed Aug 7 15:24:16 2013 UTC

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