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

Comparing trunk/src/brains/ForceManager.cpp (file contents):
Revision 776 by gezelter, Fri Dec 2 20:10:49 2005 UTC vs.
Revision 2057 by gezelter, Tue Mar 3 15:22:26 2015 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 __C
54	<	#include "UseTheForce/DarkSide/fInteractionMap.h"
53	>	#define __OPENMD_C
54		#include "utils/simError.h"
55	+	#include "primitives/Bond.hpp"
56		#include "primitives/Bend.hpp"
57	<	#include "primitives/Bend.hpp"
58	<	namespace oopse {
57	>	#include "primitives/Torsion.hpp"
58	>	#include "primitives/Inversion.hpp"
59	>	#include "nonbonded/NonBondedInteraction.hpp"
60	>	#include "perturbations/UniformField.hpp"
61	>	#include "perturbations/UniformGradient.hpp"
62	>	#include "parallel/ForceMatrixDecomposition.hpp"
63
64	<	/*
65	<	struct BendOrderStruct {
66	<	Bend* bend;
63	<	BendDataSet dataSet;
64	<	};
65	<	struct TorsionOrderStruct {
66	<	Torsion* torsion;
67	<	TorsionDataSet dataSet;
68	<	};
64	>	#include <cstdio>
65	>	#include <iostream>
66	>	#include <iomanip>
67
68	<	bool  BendSortFunctor(const BendOrderStruct& b1, const BendOrderStruct& b2) {
69	<	return b1.dataSet.deltaV < b2.dataSet.deltaV;
68	>	using namespace std;
69	>	namespace OpenMD {
70	>
71	>	ForceManager::ForceManager(SimInfo * info) : info_(info), switcher_(NULL),
72	>	initialized_(false) {
73	>	forceField_ = info_->getForceField();
74	>	interactionMan_ = new InteractionManager();
75	>	fDecomp_ = new ForceMatrixDecomposition(info_, interactionMan_);
76	>	thermo = new Thermo(info_);
77		}
78
79	<	bool  TorsionSortFunctor(const TorsionOrderStruct& t1, const TorsionOrderStruct& t2) {
80	<	return t1.dataSet.deltaV < t2.dataSet.deltaV;
79	>	ForceManager::~ForceManager() {
80	>	perturbations_.clear();
81	>
82	>	delete switcher_;
83	>	delete interactionMan_;
84	>	delete fDecomp_;
85	>	delete thermo;
86		}
87	<	*/
88	<	void ForceManager::calcForces(bool needPotential, bool needStress) {
87	>
88	>	/**
89	>	* setupCutoffs
90	>	*
91	>	* Sets the values of cutoffRadius, switchingRadius, and cutoffMethod
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	>	* switchingRadius : realType
107	>	*  If the cutoffMethod was set to SWITCHED:
108	>	*      If the switchingRadius was explicitly set, use that value
109	>	*          (but do a sanity check first).
110	>	*      If the switchingRadius was not explicitly set: use 0.85 *
111	>	*      cutoffRadius_
112	>	*  If the cutoffMethod was not set to SWITCHED:
113	>	*      Set switchingRadius equal to cutoffRadius for safety.
114	>	*/
115	>	void ForceManager::setupCutoffs() {
116	>
117	>	Globals* simParams_ = info_->getSimParams();
118	>	ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
119	>	int mdFileVersion;
120	>	rCut_ = 0.0; //Needs a value for a later max() call;
121	>
122	>	if (simParams_->haveMDfileVersion())
123	>	mdFileVersion = simParams_->getMDfileVersion();
124	>	else
125	>	mdFileVersion = 0;
126	>
127	>	// We need the list of simulated atom types to figure out cutoffs
128	>	// as well as long range corrections.
129
130	<	if (!info_->isFortranInitialized()) {
131	<	info_->update();
130	>	set<AtomType*>::iterator i;
131	>	set<AtomType*> atomTypes_;
132	>	atomTypes_ = info_->getSimulatedAtomTypes();
133	>
134	>	if (simParams_->haveCutoffRadius()) {
135	>	rCut_ = simParams_->getCutoffRadius();
136	>	} else {
137	>	if (info_->usesElectrostaticAtoms()) {
138	>	sprintf(painCave.errMsg,
139	>	"ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
140	>	"\tOpenMD will use a default value of 12.0 angstroms"
141	>	"\tfor the cutoffRadius.\n");
142	>	painCave.isFatal = 0;
143	>	painCave.severity = OPENMD_INFO;
144	>	simError();
145	>	rCut_ = 12.0;
146	>	} else {
147	>	RealType thisCut;
148	>	for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
149	>	thisCut = interactionMan_->getSuggestedCutoffRadius((*i));
150	>	rCut_ = max(thisCut, rCut_);
151	>	}
152	>	sprintf(painCave.errMsg,
153	>	"ForceManager::setupCutoffs: No value was set for the cutoffRadius.\n"
154	>	"\tOpenMD will use %lf angstroms.\n",
155	>	rCut_);
156	>	painCave.isFatal = 0;
157	>	painCave.severity = OPENMD_INFO;
158	>	simError();
159	>	}
160		}
161
162	<	preCalculation();
163	<
164	<	calcShortRangeInteraction();
162	>	fDecomp_->setCutoffRadius(rCut_);
163	>	interactionMan_->setCutoffRadius(rCut_);
164	>	rCutSq_ = rCut_ * rCut_;
165
166	<	calcLongRangeInteraction(needPotential, needStress);
166	>	map<string, CutoffMethod> stringToCutoffMethod;
167	>	stringToCutoffMethod["HARD"] = HARD;
168	>	stringToCutoffMethod["SWITCHED"] = SWITCHED;
169	>	stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;
170	>	stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
171	>	stringToCutoffMethod["TAYLOR_SHIFTED"] = TAYLOR_SHIFTED;
172	>	stringToCutoffMethod["EWALD_FULL"] = EWALD_FULL;
173	>
174	>	if (simParams_->haveCutoffMethod()) {
175	>	string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
176	>	map<string, CutoffMethod>::iterator i;
177	>	i = stringToCutoffMethod.find(cutMeth);
178	>	if (i == stringToCutoffMethod.end()) {
179	>	sprintf(painCave.errMsg,
180	>	"ForceManager::setupCutoffs: Could not find chosen cutoffMethod %s\n"
181	>	"\tShould be one of: "
182	>	"HARD, SWITCHED, SHIFTED_POTENTIAL, TAYLOR_SHIFTED,\n"
183	>	"\tSHIFTED_FORCE, or EWALD_FULL\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	<	postCalculation();
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	>	} else if (myMethod == "TAYLOR_SHIFTED") {
228	>	cutoffMethod_ = TAYLOR_SHIFTED;
229	>	} else if (myMethod == "EWALD_FULL") {
230	>	cutoffMethod_ = EWALD_FULL;
231	>	}
232	>
233	>	if (simParams_->haveSwitchingRadius())
234	>	rSwitch_ = simParams_->getSwitchingRadius();
235
236	<	/*
237	<	std::vector<BendOrderStruct> bendOrderStruct;
238	<	for(std::map<Bend*, BendDataSet>::iterator i = bendDataSets.begin(); i != bendDataSets.end(); ++i) {
239	<	BendOrderStruct tmp;
240	<	tmp.bend= const_cast<Bend*>(i->first);
241	<	tmp.dataSet = i->second;
242	<	bendOrderStruct.push_back(tmp);
236	>	if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE" ||
237	>	myMethod == "TAYLOR_SHIFTED" || myMethod == "EWALD_FULL") {
238	>	if (simParams_->haveSwitchingRadius()){
239	>	sprintf(painCave.errMsg,
240	>	"ForceManager::setupCutoffs : DEPRECATED ERROR MESSAGE\n"
241	>	"\tA value was set for the switchingRadius\n"
242	>	"\teven though the electrostaticSummationMethod was\n"
243	>	"\tset to %s\n", myMethod.c_str());
244	>	painCave.severity = OPENMD_WARNING;
245	>	painCave.isFatal = 1;
246	>	simError();
247	>	}
248	>	}
249	>	if (abs(rCut_ - rSwitch_) < 0.0001) {
250	>	if (cutoffMethod_ == SHIFTED_FORCE) {
251	>	sprintf(painCave.errMsg,
252	>	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
253	>	"\tcutoffRadius and switchingRadius are set to the\n"
254	>	"\tsame value.  OpenMD will use shifted force\n"
255	>	"\tpotentials instead of switching functions.\n");
256	>	painCave.isFatal = 0;
257	>	painCave.severity = OPENMD_WARNING;
258	>	simError();
259	>	} else {
260	>	cutoffMethod_ = SHIFTED_POTENTIAL;
261	>	sprintf(painCave.errMsg,
262	>	"ForceManager::setupCutoffs : DEPRECATED BEHAVIOR\n"
263	>	"\tcutoffRadius and switchingRadius are set to the\n"
264	>	"\tsame value.  OpenMD will use shifted potentials\n"
265	>	"\tinstead of switching functions.\n");
266	>	painCave.isFatal = 0;
267	>	painCave.severity = OPENMD_WARNING;
268	>	simError();
269	>	}
270	>	}
271	>	}
272	>	}
273		}
274	+
275	+	// create the switching function object:
276
277	<	std::vector<TorsionOrderStruct> torsionOrderStruct;
278	<	for(std::map<Torsion*, TorsionDataSet>::iterator j = torsionDataSets.begin(); j != torsionDataSets.end(); ++j) {
279	<	TorsionOrderStruct tmp;
280	<	tmp.torsion = const_cast<Torsion*>(j->first);
281	<	tmp.dataSet = j->second;
282	<	torsionOrderStruct.push_back(tmp);
277	>	switcher_ = new SwitchingFunction();
278	>
279	>	if (cutoffMethod_ == SWITCHED) {
280	>	if (simParams_->haveSwitchingRadius()) {
281	>	rSwitch_ = simParams_->getSwitchingRadius();
282	>	if (rSwitch_ > rCut_) {
283	>	sprintf(painCave.errMsg,
284	>	"ForceManager::setupCutoffs: switchingRadius (%f) is larger "
285	>	"than the cutoffRadius(%f)\n", rSwitch_, rCut_);
286	>	painCave.isFatal = 1;
287	>	painCave.severity = OPENMD_ERROR;
288	>	simError();
289	>	}
290	>	} else {
291	>	rSwitch_ = 0.85 * rCut_;
292	>	sprintf(painCave.errMsg,
293	>	"ForceManager::setupCutoffs: No value was set for the switchingRadius.\n"
294	>	"\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
295	>	"\tswitchingRadius = %f. for this simulation\n", rSwitch_);
296	>	painCave.isFatal = 0;
297	>	painCave.severity = OPENMD_WARNING;
298	>	simError();
299	>	}
300	>	} else {
301	>	if (mdFileVersion > 1) {
302	>	// throw an error if we define a switching radius and don't need one.
303	>	// older file versions should not do this.
304	>	if (simParams_->haveSwitchingRadius()) {
305	>	map<string, CutoffMethod>::const_iterator it;
306	>	string theMeth;
307	>	for (it = stringToCutoffMethod.begin();
308	>	it != stringToCutoffMethod.end(); ++it) {
309	>	if (it->second == cutoffMethod_) {
310	>	theMeth = it->first;
311	>	break;
312	>	}
313	>	}
314	>	sprintf(painCave.errMsg,
315	>	"ForceManager::setupCutoffs: the cutoffMethod (%s)\n"
316	>	"\tis not set to SWITCHED, so switchingRadius value\n"
317	>	"\twill be ignored for this simulation\n", theMeth.c_str());
318	>	painCave.isFatal = 0;
319	>	painCave.severity = OPENMD_WARNING;
320	>	simError();
321	>	}
322	>	}
323	>	rSwitch_ = rCut_;
324		}
325
326	<	std::sort(bendOrderStruct.begin(), bendOrderStruct.end(), std::ptr_fun(BendSortFunctor));
327	<	std::sort(torsionOrderStruct.begin(), torsionOrderStruct.end(), std::ptr_fun(TorsionSortFunctor));
328	<	for (std::vector<BendOrderStruct>::iterator k = bendOrderStruct.begin(); k != bendOrderStruct.end(); ++k) {
329	<	Bend* bend = k->bend;
330	<	std::cout << "Bend: atom1=" <<bend->getAtomA()->getGlobalIndex() << ",atom2 = "<< bend->getAtomB()->getGlobalIndex() << ",atom3="<<bend->getAtomC()->getGlobalIndex() << " ";
331	<	std::cout << "deltaV=" << k->dataSet.deltaV << ",p_theta=" << k->dataSet.prev.angle <<",p_pot=" << k->dataSet.prev.potential<< ",c_theta=" << k->dataSet.curr.angle << ", c_pot = " << k->dataSet.curr.potential <<std::endl;
326	>	// Default to cubic switching function.
327	>	sft_ = cubic;
328	>	if (simParams_->haveSwitchingFunctionType()) {
329	>	string funcType = simParams_->getSwitchingFunctionType();
330	>	toUpper(funcType);
331	>	if (funcType == "CUBIC") {
332	>	sft_ = cubic;
333	>	} else {
334	>	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
335	>	sft_ = fifth_order_poly;
336	>	} else {
337	>	// throw error
338	>	sprintf( painCave.errMsg,
339	>	"ForceManager::setupSwitching : Unknown switchingFunctionType. (Input file specified %s .)\n"
340	>	"\tswitchingFunctionType must be one of: "
341	>	"\"cubic\" or \"fifth_order_polynomial\".",
342	>	funcType.c_str() );
343	>	painCave.isFatal = 1;
344	>	painCave.severity = OPENMD_ERROR;
345	>	simError();
346	>	}
347	>	}
348		}
349	<	for (std::vector<TorsionOrderStruct>::iterator l = torsionOrderStruct.begin(); l != torsionOrderStruct.end(); ++l) {
350	<	Torsion* torsion = l->torsion;
118	<	std::cout << "Torsion: atom1=" <<torsion->getAtomA()->getGlobalIndex() << ",atom2 = "<< torsion->getAtomB()->getGlobalIndex() << ",atom3="<<torsion->getAtomC()->getGlobalIndex() << ",atom4="<<torsion->getAtomD()->getGlobalIndex()<< " ";
119	<	std::cout << "deltaV=" << l->dataSet.deltaV << ",p_theta=" << l->dataSet.prev.angle <<",p_pot=" << l->dataSet.prev.potential<< ",c_theta=" << l->dataSet.curr.angle << ", c_pot = " << l->dataSet.curr.potential <<std::endl;
120	<	}
121	<	*/
349	>	switcher_->setSwitchType(sft_);
350	>	switcher_->setSwitch(rSwitch_, rCut_);
351		}
352
353	+	void ForceManager::initialize() {
354	+
355	+	if (!info_->isTopologyDone()) {
356	+
357	+	info_->update();
358	+	interactionMan_->setSimInfo(info_);
359	+	interactionMan_->initialize();
360	+
361	+	//! We want to delay the cutoffs until after the interaction
362	+	//! manager has set up the atom-atom interactions so that we can
363	+	//! query them for suggested cutoff values
364	+	setupCutoffs();
365	+
366	+	info_->prepareTopology();
367	+
368	+	doParticlePot_ = info_->getSimParams()->getOutputParticlePotential();
369	+	doHeatFlux_ = info_->getSimParams()->getPrintHeatFlux();
370	+	if (doHeatFlux_) doParticlePot_ = true;
371	+
372	+	doElectricField_ = info_->getSimParams()->getOutputElectricField();
373	+	doSitePotential_ = info_->getSimParams()->getOutputSitePotential();
374	+
375	+	}
376	+
377	+	ForceFieldOptions& fopts = forceField_->getForceFieldOptions();
378	+
379	+	//! Force fields can set options on how to scale van der Waals and
380	+	//! electrostatic interactions for atoms connected via bonds, bends
381	+	//! and torsions in this case the topological distance between
382	+	//! atoms is:
383	+	//! 0 = topologically unconnected
384	+	//! 1 = bonded together
385	+	//! 2 = connected via a bend
386	+	//! 3 = connected via a torsion
387	+
388	+	vdwScale_.reserve(4);
389	+	fill(vdwScale_.begin(), vdwScale_.end(), 0.0);
390	+
391	+	electrostaticScale_.reserve(4);
392	+	fill(electrostaticScale_.begin(), electrostaticScale_.end(), 0.0);
393	+
394	+	vdwScale_[0] = 1.0;
395	+	vdwScale_[1] = fopts.getvdw12scale();
396	+	vdwScale_[2] = fopts.getvdw13scale();
397	+	vdwScale_[3] = fopts.getvdw14scale();
398	+
399	+	electrostaticScale_[0] = 1.0;
400	+	electrostaticScale_[1] = fopts.getelectrostatic12scale();
401	+	electrostaticScale_[2] = fopts.getelectrostatic13scale();
402	+	electrostaticScale_[3] = fopts.getelectrostatic14scale();
403	+
404	+	if (info_->getSimParams()->haveUniformField()) {
405	+	UniformField* eField = new UniformField(info_);
406	+	perturbations_.push_back(eField);
407	+	}
408	+	if (info_->getSimParams()->haveUniformGradientStrength() ||
409	+	info_->getSimParams()->haveUniformGradientDirection1() ||
410	+	info_->getSimParams()->haveUniformGradientDirection2() ) {
411	+	UniformGradient* eGrad = new UniformGradient(info_);
412	+	perturbations_.push_back(eGrad);
413	+	}
414	+
415	+	usePeriodicBoundaryConditions_ = info_->getSimParams()->getUsePeriodicBoundaryConditions();
416	+
417	+	fDecomp_->distributeInitialData();
418	+
419	+	initialized_ = true;
420	+
421	+	}
422	+
423	+	void ForceManager::calcForces() {
424	+
425	+	if (!initialized_) initialize();
426	+
427	+	preCalculation();
428	+	shortRangeInteractions();
429	+	longRangeInteractions();
430	+	postCalculation();
431	+	}
432	+
433		void ForceManager::preCalculation() {
434		SimInfo::MoleculeIterator mi;
435		Molecule* mol;
#	Line 128 | Line 437 | namespace oopse {
437		Atom* atom;
438		Molecule::RigidBodyIterator rbIter;
439		RigidBody* rb;
440	+	Molecule::CutoffGroupIterator ci;
441	+	CutoffGroup* cg;
442
443	<	// forces are zeroed here, before any are accumulated.
444	<	// NOTE: do not rezero the forces in Fortran.
445	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
446	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
443	>	// forces and potentials are zeroed here, before any are
444	>	// accumulated.
445	>
446	>	Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
447	>
448	>	snap->setBondPotential(0.0);
449	>	snap->setBendPotential(0.0);
450	>	snap->setTorsionPotential(0.0);
451	>	snap->setInversionPotential(0.0);
452	>
453	>	potVec zeroPot(0.0);
454	>	snap->setLongRangePotential(zeroPot);
455	>	snap->setExcludedPotentials(zeroPot);
456	>
457	>	snap->setRestraintPotential(0.0);
458	>	snap->setRawPotential(0.0);
459	>
460	>	for (mol = info_->beginMolecule(mi); mol != NULL;
461	>	mol = info_->nextMolecule(mi)) {
462	>	for(atom = mol->beginAtom(ai); atom != NULL;
463	>	atom = mol->nextAtom(ai)) {
464		atom->zeroForcesAndTorques();
465		}
466	<
466	>
467		//change the positions of atoms which belong to the rigidbodies
468	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
468	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
469	>	rb = mol->nextRigidBody(rbIter)) {
470		rb->zeroForcesAndTorques();
471		}
472	+
473	+	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
474	+	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
475	+	cg = mol->nextCutoffGroup(ci)) {
476	+	//calculate the center of mass of cutoff group
477	+	cg->updateCOM();
478	+	}
479	+	}
480		}
481
482	+	// Zero out the stress tensor
483	+	stressTensor *= 0.0;
484	+	// Zero out the heatFlux
485	+	fDecomp_->setHeatFlux( Vector3d(0.0) );
486		}
487	<
488	<	void ForceManager::calcShortRangeInteraction() {
487	>
488	>	void ForceManager::shortRangeInteractions() {
489		Molecule* mol;
490		RigidBody* rb;
491		Bond* bond;
492		Bend* bend;
493		Torsion* torsion;
494	+	Inversion* inversion;
495		SimInfo::MoleculeIterator mi;
496		Molecule::RigidBodyIterator rbIter;
497		Molecule::BondIterator bondIter;;
498		Molecule::BendIterator  bendIter;
499		Molecule::TorsionIterator  torsionIter;
500	<	double bondPotential = 0.0;
501	<	double bendPotential = 0.0;
502	<	double torsionPotential = 0.0;
500	>	Molecule::InversionIterator  inversionIter;
501	>	RealType bondPotential = 0.0;
502	>	RealType bendPotential = 0.0;
503	>	RealType torsionPotential = 0.0;
504	>	RealType inversionPotential = 0.0;
505
506		//calculate short range interactions
507	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
507	>	for (mol = info_->beginMolecule(mi); mol != NULL;
508	>	mol = info_->nextMolecule(mi)) {
509
510		//change the positions of atoms which belong to the rigidbodies
511	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
512	<	rb->updateAtoms();
511	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
512	>	rb = mol->nextRigidBody(rbIter)) {
513	>	rb->updateAtoms();
514		}
515
516	<	for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
517	<	bond->calcForce();
516	>	for (bond = mol->beginBond(bondIter); bond != NULL;
517	>	bond = mol->nextBond(bondIter)) {
518	>	bond->calcForce(doParticlePot_);
519		bondPotential += bond->getPotential();
520		}
521
522	<
523	<	for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
524	<
525	<	double angle;
526	<	bend->calcForce(angle);
527	<	double currBendPot = bend->getPotential();
528	<	bendPotential += bend->getPotential();
529	<	std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
530	<	if (i == bendDataSets.end()) {
531	<	BendDataSet dataSet;
532	<	dataSet.prev.angle = dataSet.curr.angle = angle;
533	<	dataSet.prev.potential = dataSet.curr.potential = currBendPot;
534	<	dataSet.deltaV = 0.0;
535	<	bendDataSets.insert(std::map<Bend*, BendDataSet>::value_type(bend, dataSet));
536	<	}else {
537	<	i->second.prev.angle = i->second.curr.angle;
538	<	i->second.prev.potential = i->second.curr.potential;
539	<	i->second.curr.angle = angle;
540	<	i->second.curr.potential = currBendPot;
541	<	i->second.deltaV =  fabs(i->second.curr.potential -  i->second.prev.potential);
542	<	}
543	<	}
544	<
545	<	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
199	<	double angle;
200	<	torsion->calcForce(angle);
201	<	double currTorsionPot = torsion->getPotential();
202	<	torsionPotential += torsion->getPotential();
203	<	std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
204	<	if (i == torsionDataSets.end()) {
205	<	TorsionDataSet dataSet;
206	<	dataSet.prev.angle = dataSet.curr.angle = angle;
207	<	dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
208	<	dataSet.deltaV = 0.0;
209	<	torsionDataSets.insert(std::map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
210	<	}else {
211	<	i->second.prev.angle = i->second.curr.angle;
212	<	i->second.prev.potential = i->second.curr.potential;
213	<	i->second.curr.angle = angle;
214	<	i->second.curr.potential = currTorsionPot;
215	<	i->second.deltaV =  fabs(i->second.curr.potential -  i->second.prev.potential);
216	<	}
522	>	for (bend = mol->beginBend(bendIter); bend != NULL;
523	>	bend = mol->nextBend(bendIter)) {
524	>
525	>	RealType angle;
526	>	bend->calcForce(angle, doParticlePot_);
527	>	RealType currBendPot = bend->getPotential();
528	>
529	>	bendPotential += bend->getPotential();
530	>	map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
531	>	if (i == bendDataSets.end()) {
532	>	BendDataSet dataSet;
533	>	dataSet.prev.angle = dataSet.curr.angle = angle;
534	>	dataSet.prev.potential = dataSet.curr.potential = currBendPot;
535	>	dataSet.deltaV = 0.0;
536	>	bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend,
537	>	dataSet));
538	>	}else {
539	>	i->second.prev.angle = i->second.curr.angle;
540	>	i->second.prev.potential = i->second.curr.potential;
541	>	i->second.curr.angle = angle;
542	>	i->second.curr.potential = currBendPot;
543	>	i->second.deltaV =  fabs(i->second.curr.potential -
544	>	i->second.prev.potential);
545	>	}
546		}
547	<
547	>
548	>	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL;
549	>	torsion = mol->nextTorsion(torsionIter)) {
550	>	RealType angle;
551	>	torsion->calcForce(angle, doParticlePot_);
552	>	RealType currTorsionPot = torsion->getPotential();
553	>	torsionPotential += torsion->getPotential();
554	>	map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
555	>	if (i == torsionDataSets.end()) {
556	>	TorsionDataSet dataSet;
557	>	dataSet.prev.angle = dataSet.curr.angle = angle;
558	>	dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
559	>	dataSet.deltaV = 0.0;
560	>	torsionDataSets.insert(map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
561	>	}else {
562	>	i->second.prev.angle = i->second.curr.angle;
563	>	i->second.prev.potential = i->second.curr.potential;
564	>	i->second.curr.angle = angle;
565	>	i->second.curr.potential = currTorsionPot;
566	>	i->second.deltaV =  fabs(i->second.curr.potential -
567	>	i->second.prev.potential);
568	>	}
569	>	}
570	>
571	>	for (inversion = mol->beginInversion(inversionIter);
572	>	inversion != NULL;
573	>	inversion = mol->nextInversion(inversionIter)) {
574	>	RealType angle;
575	>	inversion->calcForce(angle, doParticlePot_);
576	>	RealType currInversionPot = inversion->getPotential();
577	>	inversionPotential += inversion->getPotential();
578	>	map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
579	>	if (i == inversionDataSets.end()) {
580	>	InversionDataSet dataSet;
581	>	dataSet.prev.angle = dataSet.curr.angle = angle;
582	>	dataSet.prev.potential = dataSet.curr.potential = currInversionPot;
583	>	dataSet.deltaV = 0.0;
584	>	inversionDataSets.insert(map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
585	>	}else {
586	>	i->second.prev.angle = i->second.curr.angle;
587	>	i->second.prev.potential = i->second.curr.potential;
588	>	i->second.curr.angle = angle;
589	>	i->second.curr.potential = currInversionPot;
590	>	i->second.deltaV =  fabs(i->second.curr.potential -
591	>	i->second.prev.potential);
592	>	}
593	>	}
594		}
595	<
596	<	double  shortRangePotential = bondPotential + bendPotential + torsionPotential;
595	>
596	>	#ifdef IS_MPI
597	>	// Collect from all nodes.  This should eventually be moved into a
598	>	// SystemDecomposition, but this is a better place than in
599	>	// Thermo to do the collection.
600	>
601	>	MPI_Allreduce(MPI_IN_PLACE, &bondPotential, 1, MPI_REALTYPE,
602	>	MPI_SUM, MPI_COMM_WORLD);
603	>	MPI_Allreduce(MPI_IN_PLACE, &bendPotential, 1, MPI_REALTYPE,
604	>	MPI_SUM, MPI_COMM_WORLD);
605	>	MPI_Allreduce(MPI_IN_PLACE, &torsionPotential, 1,
606	>	MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
607	>	MPI_Allreduce(MPI_IN_PLACE, &inversionPotential, 1,
608	>	MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
609	>	#endif
610	>
611		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
223	–	curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
224	–	curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
225	–	curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
226	–	curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
227	–
228	–	}
612
613	<	void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
614	<	Snapshot* curSnapshot;
615	<	DataStorage* config;
616	<	double* frc;
234	<	double* pos;
235	<	double* trq;
236	<	double* A;
237	<	double* electroFrame;
238	<	double* rc;
613	>	curSnapshot->setBondPotential(bondPotential);
614	>	curSnapshot->setBendPotential(bendPotential);
615	>	curSnapshot->setTorsionPotential(torsionPotential);
616	>	curSnapshot->setInversionPotential(inversionPotential);
617
618	<	//get current snapshot from SimInfo
619	<	curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
618	>	// RealType shortRangePotential = bondPotential + bendPotential +
619	>	//   torsionPotential +  inversionPotential;
620
621	<	//get array pointers
622	<	config = &(curSnapshot->atomData);
623	<	frc = config->getArrayPointer(DataStorage::dslForce);
624	<	pos = config->getArrayPointer(DataStorage::dslPosition);
247	<	trq = config->getArrayPointer(DataStorage::dslTorque);
248	<	A   = config->getArrayPointer(DataStorage::dslAmat);
249	<	electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
621	>	// curSnapshot->setShortRangePotential(shortRangePotential);
622	>	}
623	>
624	>	void ForceManager::longRangeInteractions() {
625
626	+	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
627	+	DataStorage* config = &(curSnapshot->atomData);
628	+	DataStorage* cgConfig = &(curSnapshot->cgData);
629	+	int jstart, jend;
630	+
631		//calculate the center of mass of cutoff group
632	+
633		SimInfo::MoleculeIterator mi;
634		Molecule* mol;
635		Molecule::CutoffGroupIterator ci;
636		CutoffGroup* cg;
637	<	Vector3d com;
638	<	std::vector<Vector3d> rcGroup;
639	<
640	<	if(info_->getNCutoffGroups() > 0){
641	<
642	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
643	<	for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
263	<	cg->getCOM(com);
264	<	rcGroup.push_back(com);
637	>
638	>	if(info_->getNCutoffGroups() != info_->getNAtoms()){
639	>	for (mol = info_->beginMolecule(mi); mol != NULL;
640	>	mol = info_->nextMolecule(mi)) {
641	>	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
642	>	cg = mol->nextCutoffGroup(ci)) {
643	>	cg->updateCOM();
644		}
645	<	}// end for (mol)
267	<
268	<	rc = rcGroup[0].getArrayPointer();
645	>	}
646		} else {
647	<	// center of mass of the group is the same as position of the atom  if cutoff group does not exist
648	<	rc = pos;
647	>	// center of mass of the group is the same as position of the atom
648	>	// if cutoff group does not exist
649	>	cgConfig->position = config->position;
650	>	cgConfig->velocity = config->velocity;
651		}
652	<
653	<	//initialize data before passing to fortran
654	<	double longRangePotential[LR_POT_TYPES];
276	<	double lrPot = 0.0;
652	>
653	>	fDecomp_->zeroWorkArrays();
654	>	fDecomp_->distributeData();
655
656	<	Mat3x3d tau;
657	<	short int passedCalcPot = needPotential;
658	<	short int passedCalcStress = needStress;
659	<	int isError = 0;
656	>	int cg1, cg2, atom1, atom2, topoDist;
657	>	Vector3d d_grp, dag, d, gvel2, vel2;
658	>	RealType rgrpsq, rgrp, r2, r;
659	>	RealType electroMult, vdwMult;
660	>	RealType vij;
661	>	Vector3d fij, fg, f1;
662	>	tuple3<RealType, RealType, RealType> cuts;
663	>	RealType rCut, rCutSq, rListSq;
664	>	bool in_switching_region;
665	>	RealType sw, dswdr, swderiv;
666	>	vector<int> atomListColumn, atomListRow;
667	>	InteractionData idat;
668	>	SelfData sdat;
669	>	RealType mf;
670	>	RealType vpair;
671	>	RealType dVdFQ1(0.0);
672	>	RealType dVdFQ2(0.0);
673	>	potVec longRangePotential(0.0);
674	>	RealType reciprocalPotential(0.0);
675	>	potVec workPot(0.0);
676	>	potVec exPot(0.0);
677	>	Vector3d eField1(0.0);
678	>	Vector3d eField2(0.0);
679	>	RealType sPot1(0.0);
680	>	RealType sPot2(0.0);
681	>	bool newAtom1;
682	>
683	>	vector<int>::iterator ia, jb;
684
685	<	for (int i=0; i<LR_POT_TYPES;i++){
686	<	longRangePotential[i]=0.0; //Initialize array
685	>	int loopStart, loopEnd;
686	>
687	>	idat.rcut = &rCut_;
688	>	idat.vdwMult = &vdwMult;
689	>	idat.electroMult = &electroMult;
690	>	idat.pot = &workPot;
691	>	idat.excludedPot = &exPot;
692	>	sdat.pot = fDecomp_->getEmbeddingPotential();
693	>	sdat.excludedPot = fDecomp_->getExcludedSelfPotential();
694	>	idat.vpair = &vpair;
695	>	idat.dVdFQ1 = &dVdFQ1;
696	>	idat.dVdFQ2 = &dVdFQ2;
697	>	idat.eField1 = &eField1;
698	>	idat.eField2 = &eField2;
699	>	idat.sPot1 = &sPot1;
700	>	idat.sPot2 = &sPot2;
701	>	idat.f1 = &f1;
702	>	idat.sw = &sw;
703	>	idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false;
704	>	idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE ||
705	>	cutoffMethod_ == TAYLOR_SHIFTED) ? true : false;
706	>	idat.doParticlePot = doParticlePot_;
707	>	idat.doElectricField = doElectricField_;
708	>	idat.doSitePotential = doSitePotential_;
709	>	sdat.doParticlePot = doParticlePot_;
710	>
711	>	loopEnd = PAIR_LOOP;
712	>	if (info_->requiresPrepair() ) {
713	>	loopStart = PREPAIR_LOOP;
714	>	} else {
715	>	loopStart = PAIR_LOOP;
716		}
717	+	for (int iLoop = loopStart; iLoop <= loopEnd; iLoop++) {
718	+
719	+	if (iLoop == loopStart) {
720	+	bool update_nlist = fDecomp_->checkNeighborList();
721	+	if (update_nlist) {
722	+	if (!usePeriodicBoundaryConditions_)
723	+	Mat3x3d bbox = thermo->getBoundingBox();
724	+	fDecomp_->buildNeighborList(neighborList_, point_);
725	+	}
726	+	}
727
728	<	doForceLoop( pos,
729	<	rc,
730	<	A,
731	<	electroFrame,
732	<	frc,
733	<	trq,
293	<	tau.getArrayPointer(),
294	<	longRangePotential,
295	<	&passedCalcPot,
296	<	&passedCalcStress,
297	<	&isError );
728	>	for (unsigned int cg1 = 0; cg1 < point_.size() - 1; cg1++) {
729	>
730	>	atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
731	>	newAtom1 = true;
732	>
733	>	for (int m2 = point_[cg1]; m2 < point_[cg1+1]; m2++) {
734
735	<	if( isError ){
736	<	sprintf( painCave.errMsg,
737	<	"Error returned from the fortran force calculation.\n" );
738	<	painCave.isFatal = 1;
739	<	simError();
735	>	cg2 = neighborList_[m2];
736	>
737	>	d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
738	>
739	>	// already wrapped in the getIntergroupVector call:
740	>	// curSnapshot->wrapVector(d_grp);
741	>	rgrpsq = d_grp.lengthSquare();
742	>
743	>	if (rgrpsq < rCutSq_) {
744	>	if (iLoop == PAIR_LOOP) {
745	>	vij = 0.0;
746	>	fij.zero();
747	>	eField1.zero();
748	>	eField2.zero();
749	>	sPot1 = 0.0;
750	>	sPot2 = 0.0;
751	>	}
752	>
753	>	in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr,
754	>	rgrp);
755	>
756	>	atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
757	>
758	>	if (doHeatFlux_)
759	>	gvel2 = fDecomp_->getGroupVelocityColumn(cg2);
760	>
761	>	for (ia = atomListRow.begin();
762	>	ia != atomListRow.end(); ++ia) {
763	>	atom1 = (*ia);
764	>
765	>	for (jb = atomListColumn.begin();
766	>	jb != atomListColumn.end(); ++jb) {
767	>	atom2 = (*jb);
768	>
769	>	if (!fDecomp_->skipAtomPair(atom1, atom2, cg1, cg2)) {
770	>
771	>	vpair = 0.0;
772	>	workPot = 0.0;
773	>	exPot = 0.0;
774	>	f1.zero();
775	>	dVdFQ1 = 0.0;
776	>	dVdFQ2 = 0.0;
777	>
778	>	fDecomp_->fillInteractionData(idat, atom1, atom2, newAtom1);
779	>
780	>	topoDist = fDecomp_->getTopologicalDistance(atom1, atom2);
781	>	vdwMult = vdwScale_[topoDist];
782	>	electroMult = electrostaticScale_[topoDist];
783	>
784	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
785	>	idat.d = &d_grp;
786	>	idat.r2 = &rgrpsq;
787	>	if (doHeatFlux_)
788	>	vel2 = gvel2;
789	>	} else {
790	>	d = fDecomp_->getInteratomicVector(atom1, atom2);
791	>	curSnapshot->wrapVector( d );
792	>	r2 = d.lengthSquare();
793	>	idat.d = &d;
794	>	idat.r2 = &r2;
795	>	if (doHeatFlux_)
796	>	vel2 = fDecomp_->getAtomVelocityColumn(atom2);
797	>	}
798	>
799	>	r = sqrt( *(idat.r2) );
800	>	idat.rij = &r;
801	>
802	>	if (iLoop == PREPAIR_LOOP) {
803	>	interactionMan_->doPrePair(idat);
804	>	} else {
805	>	interactionMan_->doPair(idat);
806	>	fDecomp_->unpackInteractionData(idat, atom1, atom2);
807	>	vij += vpair;
808	>	fij += f1;
809	>	stressTensor -= outProduct( *(idat.d), f1);
810	>	if (doHeatFlux_)
811	>	fDecomp_->addToHeatFlux(*(idat.d) * dot(f1, vel2));
812	>	}
813	>	}
814	>	}
815	>	}
816	>
817	>	if (iLoop == PAIR_LOOP) {
818	>	if (in_switching_region) {
819	>	swderiv = vij * dswdr / rgrp;
820	>	fg = swderiv * d_grp;
821	>	fij += fg;
822	>
823	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
824	>	if (!fDecomp_->skipAtomPair(atomListRow[0],
825	>	atomListColumn[0],
826	>	cg1, cg2)) {
827	>	stressTensor -= outProduct( *(idat.d), fg);
828	>	if (doHeatFlux_)
829	>	fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2));
830	>	}
831	>	}
832	>
833	>	for (ia = atomListRow.begin();
834	>	ia != atomListRow.end(); ++ia) {
835	>	atom1 = (*ia);
836	>	mf = fDecomp_->getMassFactorRow(atom1);
837	>	// fg is the force on atom ia due to cutoff group's
838	>	// presence in switching region
839	>	fg = swderiv * d_grp * mf;
840	>	fDecomp_->addForceToAtomRow(atom1, fg);
841	>	if (atomListRow.size() > 1) {
842	>	if (info_->usesAtomicVirial()) {
843	>	// find the distance between the atom
844	>	// and the center of the cutoff group:
845	>	dag = fDecomp_->getAtomToGroupVectorRow(atom1, cg1);
846	>	stressTensor -= outProduct(dag, fg);
847	>	if (doHeatFlux_)
848	>	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
849	>	}
850	>	}
851	>	}
852	>	for (jb = atomListColumn.begin();
853	>	jb != atomListColumn.end(); ++jb) {
854	>	atom2 = (*jb);
855	>	mf = fDecomp_->getMassFactorColumn(atom2);
856	>	// fg is the force on atom jb due to cutoff group's
857	>	// presence in switching region
858	>	fg = -swderiv * d_grp * mf;
859	>	fDecomp_->addForceToAtomColumn(atom2, fg);
860	>
861	>	if (atomListColumn.size() > 1) {
862	>	if (info_->usesAtomicVirial()) {
863	>	// find the distance between the atom
864	>	// and the center of the cutoff group:
865	>	dag = fDecomp_->getAtomToGroupVectorColumn(atom2, cg2);
866	>	stressTensor -= outProduct(dag, fg);
867	>	if (doHeatFlux_)
868	>	fDecomp_->addToHeatFlux( dag * dot(fg, vel2));
869	>	}
870	>	}
871	>	}
872	>	}
873	>	//if (!info_->usesAtomicVirial()) {
874	>	//  stressTensor -= outProduct(d_grp, fij);
875	>	//  if (doHeatFlux_)
876	>	//     fDecomp_->addToHeatFlux( d_grp * dot(fij, vel2));
877	>	//}
878	>	}
879	>	}
880	>	}
881	>	newAtom1 = false;
882	>	}
883	>
884	>	if (iLoop == PREPAIR_LOOP) {
885	>	if (info_->requiresPrepair()) {
886	>
887	>	fDecomp_->collectIntermediateData();
888	>
889	>	for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
890	>	fDecomp_->fillSelfData(sdat, atom1);
891	>	interactionMan_->doPreForce(sdat);
892	>	}
893	>
894	>	fDecomp_->distributeIntermediateData();
895	>
896	>	}
897	>	}
898		}
899	<	for (int i=0; i<LR_POT_TYPES;i++){
900	<	lrPot += longRangePotential[i]; //Quick hack
899	>
900	>	// collects pairwise information
901	>	fDecomp_->collectData();
902	>	if (cutoffMethod_ == EWALD_FULL) {
903	>	interactionMan_->doReciprocalSpaceSum(reciprocalPotential);
904	>
905	>	curSnapshot->setReciprocalPotential(reciprocalPotential);
906		}
907	+
908	+	if (info_->requiresSelfCorrection()) {
909	+	for (unsigned int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
910	+	fDecomp_->fillSelfData(sdat, atom1);
911	+	interactionMan_->doSelfCorrection(sdat);
912	+	}
913	+	}
914
915	<	//store the tau and long range potential
916	<	curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
311	<	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
312	<	curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
915	>	// collects single-atom information
916	>	fDecomp_->collectSelfData();
917
918	<	curSnapshot->statData.setTau(tau);
919	<	}
918	>	longRangePotential = *(fDecomp_->getEmbeddingPotential()) +
919	>	*(fDecomp_->getPairwisePotential());
920
921	+	curSnapshot->setLongRangePotential(longRangePotential);
922	+
923	+	curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) +
924	+	*(fDecomp_->getExcludedPotential()));
925
926	+	}
927	+
928		void ForceManager::postCalculation() {
929	+
930	+	vector<Perturbation*>::iterator pi;
931	+	for (pi = perturbations_.begin(); pi != perturbations_.end(); ++pi) {
932	+	(*pi)->applyPerturbation();
933	+	}
934	+
935		SimInfo::MoleculeIterator mi;
936		Molecule* mol;
937		Molecule::RigidBodyIterator rbIter;
938		RigidBody* rb;
939	<
939	>	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
940	>
941		// collect the atomic forces onto rigid bodies
942	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
943	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
944	<	rb->calcForcesAndTorques();
942	>
943	>	for (mol = info_->beginMolecule(mi); mol != NULL;
944	>	mol = info_->nextMolecule(mi)) {
945	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
946	>	rb = mol->nextRigidBody(rbIter)) {
947	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
948	>	stressTensor += rbTau;
949		}
950		}
951	+
952	+	#ifdef IS_MPI
953	+	MPI_Allreduce(MPI_IN_PLACE, stressTensor.getArrayPointer(), 9,
954	+	MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
955	+	#endif
956	+	curSnapshot->setStressTensor(stressTensor);
957	+
958	+	if (info_->getSimParams()->getUseLongRangeCorrections()) {
959	+	/*
960	+	RealType vol = curSnapshot->getVolume();
961	+	RealType Elrc(0.0);
962	+	RealType Wlrc(0.0);
963
964	<	}
964	>	set<AtomType*>::iterator i;
965	>	set<AtomType*>::iterator j;
966	>
967	>	RealType n_i, n_j;
968	>	RealType rho_i, rho_j;
969	>	pair<RealType, RealType> LRI;
970	>
971	>	for (i = atomTypes_.begin(); i != atomTypes_.end(); ++i) {
972	>	n_i = RealType(info_->getGlobalCountOfType(*i));
973	>	rho_i = n_i /  vol;
974	>	for (j = atomTypes_.begin(); j != atomTypes_.end(); ++j) {
975	>	n_j = RealType(info_->getGlobalCountOfType(*j));
976	>	rho_j = n_j / vol;
977	>
978	>	LRI = interactionMan_->getLongRangeIntegrals( (*i), (*j) );
979
980	<	} //end namespace oopse
980	>	Elrc += n_i   * rho_j * LRI.first;
981	>	Wlrc -= rho_i * rho_j * LRI.second;
982	>	}
983	>	}
984	>	Elrc *= 2.0 * NumericConstant::PI;
985	>	Wlrc *= 2.0 * NumericConstant::PI;
986	>
987	>	RealType lrp = curSnapshot->getLongRangePotential();
988	>	curSnapshot->setLongRangePotential(lrp + Elrc);
989	>	stressTensor += Wlrc * SquareMatrix3<RealType>::identity();
990	>	curSnapshot->setStressTensor(stressTensor);
991	>	*/
992	>
993	>	}
994	>	}
995	>	}

Comparing trunk/src/brains/ForceManager.cpp (property svn:keywords):
Revision 776 by gezelter, Fri Dec 2 20:10:49 2005 UTC vs.
Revision 2057 by gezelter, Tue Mar 3 15:22:26 2015 UTC

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