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

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trunk/src/brains/SimInfo.cpp (file contents), Revision 1045 by chrisfen, Thu Sep 21 18:25:17 2006 UTC vs.
branches/development/src/brains/SimInfo.cpp (file contents), Revision 1544 by gezelter, Fri Mar 18 19:31:52 2011 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42		/**
#	Line 54 | Line 54
54		#include "math/Vector3.hpp"
55		#include "primitives/Molecule.hpp"
56		#include "primitives/StuntDouble.hpp"
57	<	#include "UseTheForce/fCutoffPolicy.h"
58	<	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
59	<	#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
60	<	#include "UseTheForce/DarkSide/fSwitchingFunctionType.h"
57	>	#include "UseTheForce/DarkSide/neighborLists_interface.h"
58		#include "UseTheForce/doForces_interface.h"
62	–	#include "UseTheForce/DarkSide/electrostatic_interface.h"
63	–	#include "UseTheForce/DarkSide/switcheroo_interface.h"
59		#include "utils/MemoryUtils.hpp"
60		#include "utils/simError.h"
61		#include "selection/SelectionManager.hpp"
62		#include "io/ForceFieldOptions.hpp"
63		#include "UseTheForce/ForceField.hpp"
64	+	#include "nonbonded/SwitchingFunction.hpp"
65
66		#ifdef IS_MPI
67		#include "UseTheForce/mpiComponentPlan.h"
68		#include "UseTheForce/DarkSide/simParallel_interface.h"
69		#endif
70
71	<	namespace oopse {
72	<	std::set<int> getRigidSet(int index, std::map<int, std::set<int> >& container) {
77	<	std::map<int, std::set<int> >::iterator i = container.find(index);
78	<	std::set<int> result;
79	<	if (i != container.end()) {
80	<	result = i->second;
81	<	}
82	<
83	<	return result;
84	<	}
71	>	using namespace std;
72	>	namespace OpenMD {
73
74		SimInfo::SimInfo(ForceField* ff, Globals* simParams) :
75		forceField_(ff), simParams_(simParams),
76		ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
77		nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
78		nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
79	<	nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
80	<	nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
81	<	sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false) {
82	<
83	<	MoleculeStamp* molStamp;
84	<	int nMolWithSameStamp;
85	<	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
86	<	int nGroups = 0;      //total cutoff groups defined in meta-data file
87	<	CutoffGroupStamp* cgStamp;
88	<	RigidBodyStamp* rbStamp;
89	<	int nRigidAtoms = 0;
90	<	std::vector<Component*> components = simParams->getComponents();
79	>	nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nInversions_(0),
80	>	nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0),
81	>	nConstraints_(0), sman_(NULL), fortranInitialized_(false),
82	>	calcBoxDipole_(false), useAtomicVirial_(true) {
83	>
84	>	MoleculeStamp* molStamp;
85	>	int nMolWithSameStamp;
86	>	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
87	>	int nGroups = 0;       //total cutoff groups defined in meta-data file
88	>	CutoffGroupStamp* cgStamp;
89	>	RigidBodyStamp* rbStamp;
90	>	int nRigidAtoms = 0;
91	>
92	>	vector<Component*> components = simParams->getComponents();
93	>
94	>	for (vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
95	>	molStamp = (*i)->getMoleculeStamp();
96	>	nMolWithSameStamp = (*i)->getNMol();
97
98	<	for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
99	<	molStamp = (*i)->getMoleculeStamp();
100	<	nMolWithSameStamp = (*i)->getNMol();
101	<
102	<	addMoleculeStamp(molStamp, nMolWithSameStamp);
103	<
104	<	//calculate atoms in molecules
105	<	nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
106	<
107	<	//calculate atoms in cutoff groups
108	<	int nAtomsInGroups = 0;
109	<	int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
116	<
117	<	for (int j=0; j < nCutoffGroupsInStamp; j++) {
118	<	cgStamp = molStamp->getCutoffGroupStamp(j);
119	<	nAtomsInGroups += cgStamp->getNMembers();
120	<	}
121	<
122	<	nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
123	<
124	<	nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
125	<
126	<	//calculate atoms in rigid bodies
127	<	int nAtomsInRigidBodies = 0;
128	<	int nRigidBodiesInStamp = molStamp->getNRigidBodies();
129	<
130	<	for (int j=0; j < nRigidBodiesInStamp; j++) {
131	<	rbStamp = molStamp->getRigidBodyStamp(j);
132	<	nAtomsInRigidBodies += rbStamp->getNMembers();
133	<	}
134	<
135	<	nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
136	<	nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
137	<
98	>	addMoleculeStamp(molStamp, nMolWithSameStamp);
99	>
100	>	//calculate atoms in molecules
101	>	nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
102	>
103	>	//calculate atoms in cutoff groups
104	>	int nAtomsInGroups = 0;
105	>	int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
106	>
107	>	for (int j=0; j < nCutoffGroupsInStamp; j++) {
108	>	cgStamp = molStamp->getCutoffGroupStamp(j);
109	>	nAtomsInGroups += cgStamp->getNMembers();
110		}
111	<
112	<	//every free atom (atom does not belong to cutoff groups) is a cutoff
113	<	//group therefore the total number of cutoff groups in the system is
114	<	//equal to the total number of atoms minus number of atoms belong to
115	<	//cutoff group defined in meta-data file plus the number of cutoff
116	<	//groups defined in meta-data file
117	<	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
118	<
119	<	//every free atom (atom does not belong to rigid bodies) is an
120	<	//integrable object therefore the total number of integrable objects
121	<	//in the system is equal to the total number of atoms minus number of
122	<	//atoms belong to rigid body defined in meta-data file plus the number
123	<	//of rigid bodies defined in meta-data file
124	<	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
125	<	+ nGlobalRigidBodies_;
126	<
127	<	nGlobalMols_ = molStampIds_.size();
156	<
157	<	#ifdef IS_MPI
158	<	molToProcMap_.resize(nGlobalMols_);
159	<	#endif
160	<
111	>
112	>	nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
113	>
114	>	nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
115	>
116	>	//calculate atoms in rigid bodies
117	>	int nAtomsInRigidBodies = 0;
118	>	int nRigidBodiesInStamp = molStamp->getNRigidBodies();
119	>
120	>	for (int j=0; j < nRigidBodiesInStamp; j++) {
121	>	rbStamp = molStamp->getRigidBodyStamp(j);
122	>	nAtomsInRigidBodies += rbStamp->getNMembers();
123	>	}
124	>
125	>	nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
126	>	nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
127	>
128		}
129	+
130	+	//every free atom (atom does not belong to cutoff groups) is a cutoff
131	+	//group therefore the total number of cutoff groups in the system is
132	+	//equal to the total number of atoms minus number of atoms belong to
133	+	//cutoff group defined in meta-data file plus the number of cutoff
134	+	//groups defined in meta-data file
135	+	std::cerr << "nGA = " << nGlobalAtoms_ << "\n";
136	+	std::cerr << "nCA = " << nCutoffAtoms << "\n";
137	+	std::cerr << "nG = " << nGroups << "\n";
138
139	+	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
140	+
141	+	std::cerr << "nGCG = " << nGlobalCutoffGroups_ << "\n";
142	+
143	+	//every free atom (atom does not belong to rigid bodies) is an
144	+	//integrable object therefore the total number of integrable objects
145	+	//in the system is equal to the total number of atoms minus number of
146	+	//atoms belong to rigid body defined in meta-data file plus the number
147	+	//of rigid bodies defined in meta-data file
148	+	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
149	+	+ nGlobalRigidBodies_;
150	+
151	+	nGlobalMols_ = molStampIds_.size();
152	+	molToProcMap_.resize(nGlobalMols_);
153	+	}
154	+
155		SimInfo::~SimInfo() {
156	<	std::map<int, Molecule*>::iterator i;
156	>	map<int, Molecule*>::iterator i;
157		for (i = molecules_.begin(); i != molecules_.end(); ++i) {
158		delete i->second;
159		}
#	Line 172 | Line 164 | namespace oopse {
164		delete forceField_;
165		}
166
175	–	int SimInfo::getNGlobalConstraints() {
176	–	int nGlobalConstraints;
177	–	#ifdef IS_MPI
178	–	MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
179	–	MPI_COMM_WORLD);
180	–	#else
181	–	nGlobalConstraints =  nConstraints_;
182	–	#endif
183	–	return nGlobalConstraints;
184	–	}
167
168		bool SimInfo::addMolecule(Molecule* mol) {
169		MoleculeIterator i;
170	<
170	>
171		i = molecules_.find(mol->getGlobalIndex());
172		if (i == molecules_.end() ) {
173	<
174	<	molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol));
175	<
173	>
174	>	molecules_.insert(make_pair(mol->getGlobalIndex(), mol));
175	>
176		nAtoms_ += mol->getNAtoms();
177		nBonds_ += mol->getNBonds();
178		nBends_ += mol->getNBends();
179		nTorsions_ += mol->getNTorsions();
180	+	nInversions_ += mol->getNInversions();
181		nRigidBodies_ += mol->getNRigidBodies();
182		nIntegrableObjects_ += mol->getNIntegrableObjects();
183		nCutoffGroups_ += mol->getNCutoffGroups();
184		nConstraints_ += mol->getNConstraintPairs();
185	<
186	<	addExcludePairs(mol);
187	<
185	>
186	>	addInteractionPairs(mol);
187	>
188		return true;
189		} else {
190		return false;
191		}
192		}
193	<
193	>
194		bool SimInfo::removeMolecule(Molecule* mol) {
195		MoleculeIterator i;
196		i = molecules_.find(mol->getGlobalIndex());
#	Line 220 | Line 203 | namespace oopse {
203		nBonds_ -= mol->getNBonds();
204		nBends_ -= mol->getNBends();
205		nTorsions_ -= mol->getNTorsions();
206	+	nInversions_ -= mol->getNInversions();
207		nRigidBodies_ -= mol->getNRigidBodies();
208		nIntegrableObjects_ -= mol->getNIntegrableObjects();
209		nCutoffGroups_ -= mol->getNCutoffGroups();
210		nConstraints_ -= mol->getNConstraintPairs();
211
212	<	removeExcludePairs(mol);
212	>	removeInteractionPairs(mol);
213		molecules_.erase(mol->getGlobalIndex());
214
215		delete mol;
#	Line 234 | Line 218 | namespace oopse {
218		} else {
219		return false;
220		}
237	–
238	–
221		}
222
223
#	Line 253 | Line 235 | namespace oopse {
235		void SimInfo::calcNdf() {
236		int ndf_local;
237		MoleculeIterator i;
238	<	std::vector<StuntDouble*>::iterator j;
238	>	vector<StuntDouble*>::iterator j;
239		Molecule* mol;
240		StuntDouble* integrableObject;
241
#	Line 304 | Line 286 | namespace oopse {
286		int ndfRaw_local;
287
288		MoleculeIterator i;
289	<	std::vector<StuntDouble*>::iterator j;
289	>	vector<StuntDouble*>::iterator j;
290		Molecule* mol;
291		StuntDouble* integrableObject;
292
#	Line 351 | Line 333 | namespace oopse {
333
334		}
335
336	<	void SimInfo::addExcludePairs(Molecule* mol) {
337	<	std::vector<Bond*>::iterator bondIter;
338	<	std::vector<Bend*>::iterator bendIter;
339	<	std::vector<Torsion*>::iterator torsionIter;
336	>	void SimInfo::addInteractionPairs(Molecule* mol) {
337	>	ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
338	>	vector<Bond*>::iterator bondIter;
339	>	vector<Bend*>::iterator bendIter;
340	>	vector<Torsion*>::iterator torsionIter;
341	>	vector<Inversion*>::iterator inversionIter;
342		Bond* bond;
343		Bend* bend;
344		Torsion* torsion;
345	+	Inversion* inversion;
346		int a;
347		int b;
348		int c;
349		int d;
350
351	<	std::map<int, std::set<int> > atomGroups;
351	>	// atomGroups can be used to add special interaction maps between
352	>	// groups of atoms that are in two separate rigid bodies.
353	>	// However, most site-site interactions between two rigid bodies
354	>	// are probably not special, just the ones between the physically
355	>	// bonded atoms.  Interactions *within* a single rigid body should
356	>	// always be excluded.  These are done at the bottom of this
357	>	// function.
358
359	+	map<int, set<int> > atomGroups;
360		Molecule::RigidBodyIterator rbIter;
361		RigidBody* rb;
362		Molecule::IntegrableObjectIterator ii;
363		StuntDouble* integrableObject;
364
365	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
366	<	integrableObject = mol->nextIntegrableObject(ii)) {
367	<
365	>	for (integrableObject = mol->beginIntegrableObject(ii);
366	>	integrableObject != NULL;
367	>	integrableObject = mol->nextIntegrableObject(ii)) {
368	>
369		if (integrableObject->isRigidBody()) {
370	<	rb = static_cast<RigidBody*>(integrableObject);
371	<	std::vector<Atom*> atoms = rb->getAtoms();
372	<	std::set<int> rigidAtoms;
373	<	for (int i = 0; i < atoms.size(); ++i) {
374	<	rigidAtoms.insert(atoms[i]->getGlobalIndex());
375	<	}
376	<	for (int i = 0; i < atoms.size(); ++i) {
377	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
378	<	}
370	>	rb = static_cast<RigidBody*>(integrableObject);
371	>	vector<Atom*> atoms = rb->getAtoms();
372	>	set<int> rigidAtoms;
373	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
374	>	rigidAtoms.insert(atoms[i]->getGlobalIndex());
375	>	}
376	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
377	>	atomGroups.insert(map<int, set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
378	>	}
379		} else {
380	<	std::set<int> oneAtomSet;
380	>	set<int> oneAtomSet;
381		oneAtomSet.insert(integrableObject->getGlobalIndex());
382	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
382	>	atomGroups.insert(map<int, set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
383		}
384		}
385	+
386	+	for (bond= mol->beginBond(bondIter); bond != NULL;
387	+	bond = mol->nextBond(bondIter)) {
388
393	–
394	–
395	–	for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
389		a = bond->getAtomA()->getGlobalIndex();
390	<	b = bond->getAtomB()->getGlobalIndex();
391	<	exclude_.addPair(a, b);
390	>	b = bond->getAtomB()->getGlobalIndex();
391	>
392	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
393	>	oneTwoInteractions_.addPair(a, b);
394	>	} else {
395	>	excludedInteractions_.addPair(a, b);
396	>	}
397		}
398
399	<	for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
399	>	for (bend= mol->beginBend(bendIter); bend != NULL;
400	>	bend = mol->nextBend(bendIter)) {
401	>
402		a = bend->getAtomA()->getGlobalIndex();
403		b = bend->getAtomB()->getGlobalIndex();
404		c = bend->getAtomC()->getGlobalIndex();
405	–	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
406	–	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
407	–	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
408	–
409	–	exclude_.addPairs(rigidSetA, rigidSetB);
410	–	exclude_.addPairs(rigidSetA, rigidSetC);
411	–	exclude_.addPairs(rigidSetB, rigidSetC);
405
406	<	//exclude_.addPair(a, b);
407	<	//exclude_.addPair(a, c);
408	<	//exclude_.addPair(b, c);
406	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
407	>	oneTwoInteractions_.addPair(a, b);
408	>	oneTwoInteractions_.addPair(b, c);
409	>	} else {
410	>	excludedInteractions_.addPair(a, b);
411	>	excludedInteractions_.addPair(b, c);
412	>	}
413	>
414	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
415	>	oneThreeInteractions_.addPair(a, c);
416	>	} else {
417	>	excludedInteractions_.addPair(a, c);
418	>	}
419		}
420
421	<	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
421	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
422	>	torsion = mol->nextTorsion(torsionIter)) {
423	>
424		a = torsion->getAtomA()->getGlobalIndex();
425		b = torsion->getAtomB()->getGlobalIndex();
426		c = torsion->getAtomC()->getGlobalIndex();
427	<	d = torsion->getAtomD()->getGlobalIndex();
423	<	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
424	<	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
425	<	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
426	<	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
427	>	d = torsion->getAtomD()->getGlobalIndex();
428
429	<	exclude_.addPairs(rigidSetA, rigidSetB);
430	<	exclude_.addPairs(rigidSetA, rigidSetC);
431	<	exclude_.addPairs(rigidSetA, rigidSetD);
432	<	exclude_.addPairs(rigidSetB, rigidSetC);
433	<	exclude_.addPairs(rigidSetB, rigidSetD);
434	<	exclude_.addPairs(rigidSetC, rigidSetD);
429	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
430	>	oneTwoInteractions_.addPair(a, b);
431	>	oneTwoInteractions_.addPair(b, c);
432	>	oneTwoInteractions_.addPair(c, d);
433	>	} else {
434	>	excludedInteractions_.addPair(a, b);
435	>	excludedInteractions_.addPair(b, c);
436	>	excludedInteractions_.addPair(c, d);
437	>	}
438
439	<	/*
440	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
441	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
442	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
443	<	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
444	<	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
445	<	exclude_.addPairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
446	<
447	<
448	<	exclude_.addPair(a, b);
449	<	exclude_.addPair(a, c);
450	<	exclude_.addPair(a, d);
451	<	exclude_.addPair(b, c);
448	<	exclude_.addPair(b, d);
449	<	exclude_.addPair(c, d);
450	<	*/
439	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
440	>	oneThreeInteractions_.addPair(a, c);
441	>	oneThreeInteractions_.addPair(b, d);
442	>	} else {
443	>	excludedInteractions_.addPair(a, c);
444	>	excludedInteractions_.addPair(b, d);
445	>	}
446	>
447	>	if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
448	>	oneFourInteractions_.addPair(a, d);
449	>	} else {
450	>	excludedInteractions_.addPair(a, d);
451	>	}
452		}
453
454	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
455	<	std::vector<Atom*> atoms = rb->getAtoms();
456	<	for (int i = 0; i < atoms.size() -1 ; ++i) {
457	<	for (int j = i + 1; j < atoms.size(); ++j) {
454	>	for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
455	>	inversion = mol->nextInversion(inversionIter)) {
456	>
457	>	a = inversion->getAtomA()->getGlobalIndex();
458	>	b = inversion->getAtomB()->getGlobalIndex();
459	>	c = inversion->getAtomC()->getGlobalIndex();
460	>	d = inversion->getAtomD()->getGlobalIndex();
461	>
462	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
463	>	oneTwoInteractions_.addPair(a, b);
464	>	oneTwoInteractions_.addPair(a, c);
465	>	oneTwoInteractions_.addPair(a, d);
466	>	} else {
467	>	excludedInteractions_.addPair(a, b);
468	>	excludedInteractions_.addPair(a, c);
469	>	excludedInteractions_.addPair(a, d);
470	>	}
471	>
472	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
473	>	oneThreeInteractions_.addPair(b, c);
474	>	oneThreeInteractions_.addPair(b, d);
475	>	oneThreeInteractions_.addPair(c, d);
476	>	} else {
477	>	excludedInteractions_.addPair(b, c);
478	>	excludedInteractions_.addPair(b, d);
479	>	excludedInteractions_.addPair(c, d);
480	>	}
481	>	}
482	>
483	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
484	>	rb = mol->nextRigidBody(rbIter)) {
485	>	vector<Atom*> atoms = rb->getAtoms();
486	>	for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
487	>	for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
488		a = atoms[i]->getGlobalIndex();
489		b = atoms[j]->getGlobalIndex();
490	<	exclude_.addPair(a, b);
490	>	excludedInteractions_.addPair(a, b);
491		}
492		}
493		}
494
495		}
496
497	<	void SimInfo::removeExcludePairs(Molecule* mol) {
498	<	std::vector<Bond*>::iterator bondIter;
499	<	std::vector<Bend*>::iterator bendIter;
500	<	std::vector<Torsion*>::iterator torsionIter;
497	>	void SimInfo::removeInteractionPairs(Molecule* mol) {
498	>	ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
499	>	vector<Bond*>::iterator bondIter;
500	>	vector<Bend*>::iterator bendIter;
501	>	vector<Torsion*>::iterator torsionIter;
502	>	vector<Inversion*>::iterator inversionIter;
503		Bond* bond;
504		Bend* bend;
505		Torsion* torsion;
506	+	Inversion* inversion;
507		int a;
508		int b;
509		int c;
510		int d;
511
512	<	std::map<int, std::set<int> > atomGroups;
479	<
512	>	map<int, set<int> > atomGroups;
513		Molecule::RigidBodyIterator rbIter;
514		RigidBody* rb;
515		Molecule::IntegrableObjectIterator ii;
516		StuntDouble* integrableObject;
517
518	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
519	<	integrableObject = mol->nextIntegrableObject(ii)) {
520	<
518	>	for (integrableObject = mol->beginIntegrableObject(ii);
519	>	integrableObject != NULL;
520	>	integrableObject = mol->nextIntegrableObject(ii)) {
521	>
522		if (integrableObject->isRigidBody()) {
523	<	rb = static_cast<RigidBody*>(integrableObject);
524	<	std::vector<Atom*> atoms = rb->getAtoms();
525	<	std::set<int> rigidAtoms;
526	<	for (int i = 0; i < atoms.size(); ++i) {
527	<	rigidAtoms.insert(atoms[i]->getGlobalIndex());
528	<	}
529	<	for (int i = 0; i < atoms.size(); ++i) {
530	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
531	<	}
523	>	rb = static_cast<RigidBody*>(integrableObject);
524	>	vector<Atom*> atoms = rb->getAtoms();
525	>	set<int> rigidAtoms;
526	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
527	>	rigidAtoms.insert(atoms[i]->getGlobalIndex());
528	>	}
529	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
530	>	atomGroups.insert(map<int, set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
531	>	}
532		} else {
533	<	std::set<int> oneAtomSet;
533	>	set<int> oneAtomSet;
534		oneAtomSet.insert(integrableObject->getGlobalIndex());
535	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
535	>	atomGroups.insert(map<int, set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
536		}
537		}
538
539	<
540	<	for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
539	>	for (bond= mol->beginBond(bondIter); bond != NULL;
540	>	bond = mol->nextBond(bondIter)) {
541	>
542		a = bond->getAtomA()->getGlobalIndex();
543	<	b = bond->getAtomB()->getGlobalIndex();
544	<	exclude_.removePair(a, b);
543	>	b = bond->getAtomB()->getGlobalIndex();
544	>
545	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
546	>	oneTwoInteractions_.removePair(a, b);
547	>	} else {
548	>	excludedInteractions_.removePair(a, b);
549	>	}
550		}
551
552	<	for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
552	>	for (bend= mol->beginBend(bendIter); bend != NULL;
553	>	bend = mol->nextBend(bendIter)) {
554	>
555		a = bend->getAtomA()->getGlobalIndex();
556		b = bend->getAtomB()->getGlobalIndex();
557		c = bend->getAtomC()->getGlobalIndex();
516	–
517	–	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
518	–	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
519	–	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
520	–
521	–	exclude_.removePairs(rigidSetA, rigidSetB);
522	–	exclude_.removePairs(rigidSetA, rigidSetC);
523	–	exclude_.removePairs(rigidSetB, rigidSetC);
558
559	<	//exclude_.removePair(a, b);
560	<	//exclude_.removePair(a, c);
561	<	//exclude_.removePair(b, c);
559	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
560	>	oneTwoInteractions_.removePair(a, b);
561	>	oneTwoInteractions_.removePair(b, c);
562	>	} else {
563	>	excludedInteractions_.removePair(a, b);
564	>	excludedInteractions_.removePair(b, c);
565	>	}
566	>
567	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
568	>	oneThreeInteractions_.removePair(a, c);
569	>	} else {
570	>	excludedInteractions_.removePair(a, c);
571	>	}
572		}
573
574	<	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
574	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
575	>	torsion = mol->nextTorsion(torsionIter)) {
576	>
577		a = torsion->getAtomA()->getGlobalIndex();
578		b = torsion->getAtomB()->getGlobalIndex();
579		c = torsion->getAtomC()->getGlobalIndex();
580	<	d = torsion->getAtomD()->getGlobalIndex();
580	>	d = torsion->getAtomD()->getGlobalIndex();
581	>
582	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
583	>	oneTwoInteractions_.removePair(a, b);
584	>	oneTwoInteractions_.removePair(b, c);
585	>	oneTwoInteractions_.removePair(c, d);
586	>	} else {
587	>	excludedInteractions_.removePair(a, b);
588	>	excludedInteractions_.removePair(b, c);
589	>	excludedInteractions_.removePair(c, d);
590	>	}
591
592	<	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
593	<	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
594	<	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
595	<	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
592	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
593	>	oneThreeInteractions_.removePair(a, c);
594	>	oneThreeInteractions_.removePair(b, d);
595	>	} else {
596	>	excludedInteractions_.removePair(a, c);
597	>	excludedInteractions_.removePair(b, d);
598	>	}
599
600	<	exclude_.removePairs(rigidSetA, rigidSetB);
601	<	exclude_.removePairs(rigidSetA, rigidSetC);
602	<	exclude_.removePairs(rigidSetA, rigidSetD);
603	<	exclude_.removePairs(rigidSetB, rigidSetC);
604	<	exclude_.removePairs(rigidSetB, rigidSetD);
605	<	exclude_.removePairs(rigidSetC, rigidSetD);
600	>	if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
601	>	oneFourInteractions_.removePair(a, d);
602	>	} else {
603	>	excludedInteractions_.removePair(a, d);
604	>	}
605	>	}
606
607	<	/*
608	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
550	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
551	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
552	<	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
553	<	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
554	<	exclude_.removePairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
607	>	for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
608	>	inversion = mol->nextInversion(inversionIter)) {
609
610	<
611	<	exclude_.removePair(a, b);
612	<	exclude_.removePair(a, c);
613	<	exclude_.removePair(a, d);
614	<	exclude_.removePair(b, c);
615	<	exclude_.removePair(b, d);
616	<	exclude_.removePair(c, d);
617	<	*/
610	>	a = inversion->getAtomA()->getGlobalIndex();
611	>	b = inversion->getAtomB()->getGlobalIndex();
612	>	c = inversion->getAtomC()->getGlobalIndex();
613	>	d = inversion->getAtomD()->getGlobalIndex();
614	>
615	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
616	>	oneTwoInteractions_.removePair(a, b);
617	>	oneTwoInteractions_.removePair(a, c);
618	>	oneTwoInteractions_.removePair(a, d);
619	>	} else {
620	>	excludedInteractions_.removePair(a, b);
621	>	excludedInteractions_.removePair(a, c);
622	>	excludedInteractions_.removePair(a, d);
623	>	}
624	>
625	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
626	>	oneThreeInteractions_.removePair(b, c);
627	>	oneThreeInteractions_.removePair(b, d);
628	>	oneThreeInteractions_.removePair(c, d);
629	>	} else {
630	>	excludedInteractions_.removePair(b, c);
631	>	excludedInteractions_.removePair(b, d);
632	>	excludedInteractions_.removePair(c, d);
633	>	}
634		}
635
636	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
637	<	std::vector<Atom*> atoms = rb->getAtoms();
638	<	for (int i = 0; i < atoms.size() -1 ; ++i) {
639	<	for (int j = i + 1; j < atoms.size(); ++j) {
636	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
637	>	rb = mol->nextRigidBody(rbIter)) {
638	>	vector<Atom*> atoms = rb->getAtoms();
639	>	for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
640	>	for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
641		a = atoms[i]->getGlobalIndex();
642		b = atoms[j]->getGlobalIndex();
643	<	exclude_.removePair(a, b);
643	>	excludedInteractions_.removePair(a, b);
644		}
645		}
646		}
647	<
647	>
648		}
649	<
650	<
649	>
650	>
651		void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
652		int curStampId;
653	<
653	>
654		//index from 0
655		curStampId = moleculeStamps_.size();
656
#	Line 587 | Line 658 | namespace oopse {
658		molStampIds_.insert(molStampIds_.end(), nmol, curStampId);
659		}
660
590	–	void SimInfo::update() {
661
662	<	setupSimType();
663	<
664	<	#ifdef IS_MPI
665	<	setupFortranParallel();
666	<	#endif
667	<
668	<	setupFortranSim();
669	<
670	<	//setup fortran force field
601	<	/** @deprecate */
602	<	int isError = 0;
603	<
604	<	setupCutoff();
605	<
606	<	setupElectrostaticSummationMethod( isError );
607	<	setupSwitchingFunction();
608	<	setupAccumulateBoxDipole();
609	<
610	<	if(isError){
611	<	sprintf( painCave.errMsg,
612	<	"ForceField error: There was an error initializing the forceField in fortran.\n" );
613	<	painCave.isFatal = 1;
614	<	simError();
615	<	}
616	<
662	>	/**
663	>	* update
664	>	*
665	>	*  Performs the global checks and variable settings after the
666	>	*  objects have been created.
667	>	*
668	>	*/
669	>	void SimInfo::update() {
670	>	setupSimVariables();
671		calcNdf();
672		calcNdfRaw();
673		calcNdfTrans();
620	–
621	–	fortranInitialized_ = true;
674		}
675	<
676	<	std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
675	>
676	>	/**
677	>	* getSimulatedAtomTypes
678	>	*
679	>	* Returns an STL set of AtomType* that are actually present in this
680	>	* simulation.  Must query all processors to assemble this information.
681	>	*
682	>	*/
683	>	set<AtomType*> SimInfo::getSimulatedAtomTypes() {
684		SimInfo::MoleculeIterator mi;
685		Molecule* mol;
686		Molecule::AtomIterator ai;
687		Atom* atom;
688	<	std::set<AtomType*> atomTypes;
689	<
690	<	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
632	<
688	>	set<AtomType*> atomTypes;
689	>
690	>	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
691		for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
692		atomTypes.insert(atom->getAtomType());
693	<	}
694	<
637	<	}
693	>	}
694	>	}
695
696	<	return atomTypes;
697	<	}
696	>	#ifdef IS_MPI
697	>
698	>	// loop over the found atom types on this processor, and add their
699	>	// numerical idents to a vector:
700
701	<	void SimInfo::setupSimType() {
702	<	std::set<AtomType*>::iterator i;
703	<	std::set<AtomType*> atomTypes;
704	<	atomTypes = getUniqueAtomTypes();
646	<
647	<	int useLennardJones = 0;
648	<	int useElectrostatic = 0;
649	<	int useEAM = 0;
650	<	int useSC = 0;
651	<	int useCharge = 0;
652	<	int useDirectional = 0;
653	<	int useDipole = 0;
654	<	int useGayBerne = 0;
655	<	int useSticky = 0;
656	<	int useStickyPower = 0;
657	<	int useShape = 0;
658	<	int useFLARB = 0; //it is not in AtomType yet
659	<	int useDirectionalAtom = 0;
660	<	int useElectrostatics = 0;
661	<	//usePBC and useRF are from simParams
662	<	int usePBC = simParams_->getUsePeriodicBoundaryConditions();
663	<	int useRF;
664	<	int useSF;
665	<	int useSP;
666	<	int useBoxDipole;
667	<	std::string myMethod;
701	>	vector<int> foundTypes;
702	>	set<AtomType*>::iterator i;
703	>	for (i = atomTypes.begin(); i != atomTypes.end(); ++i)
704	>	foundTypes.push_back( (*i)->getIdent() );
705
706	<	// set the useRF logical
707	<	useRF = 0;
671	<	useSF = 0;
706	>	// count_local holds the number of found types on this processor
707	>	int count_local = foundTypes.size();
708
709	+	// count holds the total number of found types on all processors
710	+	// (some will be redundant with the ones found locally):
711	+	int count;
712	+	MPI::COMM_WORLD.Allreduce(&count_local, &count, 1, MPI::INT, MPI::SUM);
713
714	<	if (simParams_->haveElectrostaticSummationMethod()) {
715	<	std::string myMethod = simParams_->getElectrostaticSummationMethod();
716	<	toUpper(myMethod);
717	<	if (myMethod == "REACTION_FIELD"){
718	<	useRF=1;
719	<	} else if (myMethod == "SHIFTED_FORCE"){
720	<	useSF = 1;
721	<	} else if (myMethod == "SHIFTED_POTENTIAL"){
722	<	useSP = 1;
723	<	}
724	<	}
714	>	// create a vector to hold the globally found types, and resize it:
715	>	vector<int> ftGlobal;
716	>	ftGlobal.resize(count);
717	>	vector<int> counts;
718	>
719	>	int nproc = MPI::COMM_WORLD.Get_size();
720	>	counts.resize(nproc);
721	>	vector<int> disps;
722	>	disps.resize(nproc);
723	>
724	>	// now spray out the foundTypes to all the other processors:
725
726	<	if (simParams_->haveAccumulateBoxDipole())
727	<	if (simParams_->getAccumulateBoxDipole())
688	<	useBoxDipole = 1;
726	>	MPI::COMM_WORLD.Allgatherv(&foundTypes[0], count_local, MPI::INT,
727	>	&ftGlobal[0], &counts[0], &disps[0], MPI::INT);
728
729	+	// foundIdents is a stl set, so inserting an already found ident
730	+	// will have no effect.
731	+	set<int> foundIdents;
732	+	vector<int>::iterator j;
733	+	for (j = ftGlobal.begin(); j != ftGlobal.end(); ++j)
734	+	foundIdents.insert((*j));
735	+
736	+	// now iterate over the foundIdents and get the actual atom types
737	+	// that correspond to these:
738	+	set<int>::iterator it;
739	+	for (it = foundIdents.begin(); it != foundIdents.end(); ++it)
740	+	atomTypes.insert( forceField_->getAtomType((*it)) );
741	+
742	+	#endif
743	+
744	+	return atomTypes;
745	+	}
746	+
747	+	void SimInfo::setupSimVariables() {
748	+	useAtomicVirial_ = simParams_->getUseAtomicVirial();
749	+	// we only call setAccumulateBoxDipole if the accumulateBoxDipole parameter is true
750	+	calcBoxDipole_ = false;
751	+	if ( simParams_->haveAccumulateBoxDipole() )
752	+	if ( simParams_->getAccumulateBoxDipole() ) {
753	+	calcBoxDipole_ = true;
754	+	}
755	+
756	+	set<AtomType*>::iterator i;
757	+	set<AtomType*> atomTypes;
758	+	atomTypes = getSimulatedAtomTypes();
759	+	int usesElectrostatic = 0;
760	+	int usesMetallic = 0;
761	+	int usesDirectional = 0;
762		//loop over all of the atom types
763		for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
764	<	useLennardJones |= (*i)->isLennardJones();
765	<	useElectrostatic |= (*i)->isElectrostatic();
766	<	useEAM |= (*i)->isEAM();
695	<	useSC |= (*i)->isSC();
696	<	useCharge |= (*i)->isCharge();
697	<	useDirectional |= (*i)->isDirectional();
698	<	useDipole |= (*i)->isDipole();
699	<	useGayBerne |= (*i)->isGayBerne();
700	<	useSticky |= (*i)->isSticky();
701	<	useStickyPower |= (*i)->isStickyPower();
702	<	useShape |= (*i)->isShape();
764	>	usesElectrostatic |= (*i)->isElectrostatic();
765	>	usesMetallic |= (*i)->isMetal();
766	>	usesDirectional |= (*i)->isDirectional();
767		}
768
705	–	if (useSticky || useStickyPower || useDipole || useGayBerne || useShape) {
706	–	useDirectionalAtom = 1;
707	–	}
708	–
709	–	if (useCharge || useDipole) {
710	–	useElectrostatics = 1;
711	–	}
712	–
769		#ifdef IS_MPI
770		int temp;
771	<
772	<	temp = usePBC;
717	<	MPI_Allreduce(&temp, &usePBC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
718	<
719	<	temp = useDirectionalAtom;
720	<	MPI_Allreduce(&temp, &useDirectionalAtom, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
721	<
722	<	temp = useLennardJones;
723	<	MPI_Allreduce(&temp, &useLennardJones, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
724	<
725	<	temp = useElectrostatics;
726	<	MPI_Allreduce(&temp, &useElectrostatics, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
727	<
728	<	temp = useCharge;
729	<	MPI_Allreduce(&temp, &useCharge, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
730	<
731	<	temp = useDipole;
732	<	MPI_Allreduce(&temp, &useDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
733	<
734	<	temp = useSticky;
735	<	MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
736	<
737	<	temp = useStickyPower;
738	<	MPI_Allreduce(&temp, &useStickyPower, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
739	<
740	<	temp = useGayBerne;
741	<	MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
742	<
743	<	temp = useEAM;
744	<	MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
745	<
746	<	temp = useSC;
747	<	MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
748	<
749	<	temp = useShape;
750	<	MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
771	>	temp = usesDirectional;
772	>	MPI_Allreduce(&temp, &usesDirectionalAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
773
774	<	temp = useFLARB;
775	<	MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
774	>	temp = usesMetallic;
775	>	MPI_Allreduce(&temp, &usesMetallicAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
776
777	<	temp = useRF;
778	<	MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
757	<
758	<	temp = useSF;
759	<	MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
760	<
761	<	temp = useSP;
762	<	MPI_Allreduce(&temp, &useSP, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
763	<
764	<	temp = useBoxDipole;
765	<	MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
766	<
777	>	temp = usesElectrostatic;
778	>	MPI_Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
779		#endif
780	<
781	<	fInfo_.SIM_uses_PBC = usePBC;
782	<	fInfo_.SIM_uses_DirectionalAtoms = useDirectionalAtom;
783	<	fInfo_.SIM_uses_LennardJones = useLennardJones;
784	<	fInfo_.SIM_uses_Electrostatics = useElectrostatics;
785	<	fInfo_.SIM_uses_Charges = useCharge;
774	<	fInfo_.SIM_uses_Dipoles = useDipole;
775	<	fInfo_.SIM_uses_Sticky = useSticky;
776	<	fInfo_.SIM_uses_StickyPower = useStickyPower;
777	<	fInfo_.SIM_uses_GayBerne = useGayBerne;
778	<	fInfo_.SIM_uses_EAM = useEAM;
779	<	fInfo_.SIM_uses_SC = useSC;
780	<	fInfo_.SIM_uses_Shapes = useShape;
781	<	fInfo_.SIM_uses_FLARB = useFLARB;
782	<	fInfo_.SIM_uses_RF = useRF;
783	<	fInfo_.SIM_uses_SF = useSF;
784	<	fInfo_.SIM_uses_SP = useSP;
785	<	fInfo_.SIM_uses_BoxDipole = useBoxDipole;
786	<
787	<	if( myMethod == "REACTION_FIELD") {
788	<
789	<	if (simParams_->haveDielectric()) {
790	<	fInfo_.dielect = simParams_->getDielectric();
791	<	} else {
792	<	sprintf(painCave.errMsg,
793	<	"SimSetup Error: No Dielectric constant was set.\n"
794	<	"\tYou are trying to use Reaction Field without"
795	<	"\tsetting a dielectric constant!\n");
796	<	painCave.isFatal = 1;
797	<	simError();
798	<	}
799	<	}
800	<
780	>	fInfo_.SIM_uses_PBC = usesPeriodicBoundaries_;
781	>	fInfo_.SIM_uses_DirectionalAtoms = usesDirectionalAtoms_;
782	>	fInfo_.SIM_uses_MetallicAtoms = usesMetallicAtoms_;
783	>	fInfo_.SIM_requires_SkipCorrection = usesElectrostaticAtoms_;
784	>	fInfo_.SIM_requires_SelfCorrection = usesElectrostaticAtoms_;
785	>	fInfo_.SIM_uses_AtomicVirial = usesAtomicVirial_;
786		}
787
788	<	void SimInfo::setupFortranSim() {
788	>	void SimInfo::setupFortran() {
789		int isError;
790	<	int nExclude;
791	<	std::vector<int> fortranGlobalGroupMembership;
790	>	int nExclude, nOneTwo, nOneThree, nOneFour;
791	>	vector<int> fortranGlobalGroupMembership;
792
808	–	nExclude = exclude_.getSize();
793		isError = 0;
794
795		//globalGroupMembership_ is filled by SimCreator
#	Line 814 | Line 798 | namespace oopse {
798		}
799
800		//calculate mass ratio of cutoff group
801	<	std::vector<RealType> mfact;
801	>	vector<RealType> mfact;
802		SimInfo::MoleculeIterator mi;
803		Molecule* mol;
804		Molecule::CutoffGroupIterator ci;
#	Line 837 | Line 821 | namespace oopse {
821		else
822		mfact.push_back( 1.0 );
823		}
840	–
824		}
825		}
826
827	<	//fill ident array of local atoms (it is actually ident of AtomType, it is so confusing !!!)
845	<	std::vector<int> identArray;
827	>	// Build the identArray_
828
829	<	//to avoid memory reallocation, reserve enough space identArray
830	<	identArray.reserve(getNAtoms());
849	<
829	>	identArray_.clear();
830	>	identArray_.reserve(getNAtoms());
831		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
832		for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
833	<	identArray.push_back(atom->getIdent());
833	>	identArray_.push_back(atom->getIdent());
834		}
835		}
836
837		//fill molMembershipArray
838		//molMembershipArray is filled by SimCreator
839	<	std::vector<int> molMembershipArray(nGlobalAtoms_);
839	>	vector<int> molMembershipArray(nGlobalAtoms_);
840		for (int i = 0; i < nGlobalAtoms_; i++) {
841		molMembershipArray[i] = globalMolMembership_[i] + 1;
842		}
843
844		//setup fortran simulation
864	–	int nGlobalExcludes = 0;
865	–	int* globalExcludes = NULL;
866	–	int* excludeList = exclude_.getExcludeList();
867	–	setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, excludeList ,
868	–	&nGlobalExcludes, globalExcludes, &molMembershipArray[0],
869	–	&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
845
846	<	if( isError ){
846	>	nExclude = excludedInteractions_.getSize();
847	>	nOneTwo = oneTwoInteractions_.getSize();
848	>	nOneThree = oneThreeInteractions_.getSize();
849	>	nOneFour = oneFourInteractions_.getSize();
850
851	+	int* excludeList = excludedInteractions_.getPairList();
852	+	int* oneTwoList = oneTwoInteractions_.getPairList();
853	+	int* oneThreeList = oneThreeInteractions_.getPairList();
854	+	int* oneFourList = oneFourInteractions_.getPairList();
855	+
856	+	setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0],
857	+	&nExclude, excludeList,
858	+	&nOneTwo, oneTwoList,
859	+	&nOneThree, oneThreeList,
860	+	&nOneFour, oneFourList,
861	+	&molMembershipArray[0], &mfact[0], &nCutoffGroups_,
862	+	&fortranGlobalGroupMembership[0], &isError);
863	+
864	+	if( isError ){
865	+
866		sprintf( painCave.errMsg,
867		"There was an error setting the simulation information in fortran.\n" );
868		painCave.isFatal = 1;
869	<	painCave.severity = OOPSE_ERROR;
869	>	painCave.severity = OPENMD_ERROR;
870		simError();
871		}
872	<
873	<	#ifdef IS_MPI
872	>
873	>
874		sprintf( checkPointMsg,
875		"succesfully sent the simulation information to fortran.\n");
883	–	MPIcheckPoint();
884	–	#endif // is_mpi
885	–	}
886	–
887	–
888	–	#ifdef IS_MPI
889	–	void SimInfo::setupFortranParallel() {
876
877	<	//SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
878	<	std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
879	<	std::vector<int> localToGlobalCutoffGroupIndex;
880	<	SimInfo::MoleculeIterator mi;
881	<	Molecule::AtomIterator ai;
882	<	Molecule::CutoffGroupIterator ci;
883	<	Molecule* mol;
884	<	Atom* atom;
885	<	CutoffGroup* cg;
877	>	errorCheckPoint();
878	>
879	>	// Setup number of neighbors in neighbor list if present
880	>	if (simParams_->haveNeighborListNeighbors()) {
881	>	int nlistNeighbors = simParams_->getNeighborListNeighbors();
882	>	setNeighbors(&nlistNeighbors);
883	>	}
884	>
885	>	#ifdef IS_MPI
886	>	//SimInfo is responsible for creating localToGlobalAtomIndex and
887	>	//localToGlobalGroupIndex
888	>	vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
889	>	vector<int> localToGlobalCutoffGroupIndex;
890		mpiSimData parallelData;
901	–	int isError;
891
892		for (mol = beginMolecule(mi); mol != NULL; mol  = nextMolecule(mi)) {
893
#	Line 937 | Line 926 | namespace oopse {
926		}
927
928		sprintf(checkPointMsg, " mpiRefresh successful.\n");
929	<	MPIcheckPoint();
941	<
942	<
943	<	}
944	<
929	>	errorCheckPoint();
930		#endif
931
932	<	void SimInfo::setupCutoff() {
933	<
934	<	ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
935	<
936	<	// Check the cutoff policy
937	<	int cp =  TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
953	<
954	<	std::string myPolicy;
955	<	if (forceFieldOptions_.haveCutoffPolicy()){
956	<	myPolicy = forceFieldOptions_.getCutoffPolicy();
957	<	}else if (simParams_->haveCutoffPolicy()) {
958	<	myPolicy = simParams_->getCutoffPolicy();
959	<	}
960	<
961	<	if (!myPolicy.empty()){
962	<	toUpper(myPolicy);
963	<	if (myPolicy == "MIX") {
964	<	cp = MIX_CUTOFF_POLICY;
965	<	} else {
966	<	if (myPolicy == "MAX") {
967	<	cp = MAX_CUTOFF_POLICY;
968	<	} else {
969	<	if (myPolicy == "TRADITIONAL") {
970	<	cp = TRADITIONAL_CUTOFF_POLICY;
971	<	} else {
972	<	// throw error
973	<	sprintf( painCave.errMsg,
974	<	"SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() );
975	<	painCave.isFatal = 1;
976	<	simError();
977	<	}
978	<	}
979	<	}
980	<	}
981	<	notifyFortranCutoffPolicy(&cp);
982	<
983	<	// Check the Skin Thickness for neighborlists
984	<	RealType skin;
985	<	if (simParams_->haveSkinThickness()) {
986	<	skin = simParams_->getSkinThickness();
987	<	notifyFortranSkinThickness(&skin);
988	<	}
989	<
990	<	// Check if the cutoff was set explicitly:
991	<	if (simParams_->haveCutoffRadius()) {
992	<	rcut_ = simParams_->getCutoffRadius();
993	<	if (simParams_->haveSwitchingRadius()) {
994	<	rsw_  = simParams_->getSwitchingRadius();
995	<	} else {
996	<	if (fInfo_.SIM_uses_Charges |
997	<	fInfo_.SIM_uses_Dipoles |
998	<	fInfo_.SIM_uses_RF) {
999	<
1000	<	rsw_ = 0.85 * rcut_;
1001	<	sprintf(painCave.errMsg,
1002	<	"SimCreator Warning: No value was set for the switchingRadius.\n"
1003	<	"\tOOPSE will use a default value of 85 percent of the cutoffRadius.\n"
1004	<	"\tswitchingRadius = %f. for this simulation\n", rsw_);
1005	<	painCave.isFatal = 0;
1006	<	simError();
1007	<	} else {
1008	<	rsw_ = rcut_;
1009	<	sprintf(painCave.errMsg,
1010	<	"SimCreator Warning: No value was set for the switchingRadius.\n"
1011	<	"\tOOPSE will use the same value as the cutoffRadius.\n"
1012	<	"\tswitchingRadius = %f. for this simulation\n", rsw_);
1013	<	painCave.isFatal = 0;
1014	<	simError();
1015	<	}
1016	<	}
1017	<
1018	<	notifyFortranCutoffs(&rcut_, &rsw_);
1019	<
1020	<	} else {
1021	<
1022	<	// For electrostatic atoms, we'll assume a large safe value:
1023	<	if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
1024	<	sprintf(painCave.errMsg,
1025	<	"SimCreator Warning: No value was set for the cutoffRadius.\n"
1026	<	"\tOOPSE will use a default value of 15.0 angstroms"
1027	<	"\tfor the cutoffRadius.\n");
1028	<	painCave.isFatal = 0;
1029	<	simError();
1030	<	rcut_ = 15.0;
1031	<
1032	<	if (simParams_->haveElectrostaticSummationMethod()) {
1033	<	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1034	<	toUpper(myMethod);
1035	<	if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1036	<	if (simParams_->haveSwitchingRadius()){
1037	<	sprintf(painCave.errMsg,
1038	<	"SimInfo Warning: A value was set for the switchingRadius\n"
1039	<	"\teven though the electrostaticSummationMethod was\n"
1040	<	"\tset to %s\n", myMethod.c_str());
1041	<	painCave.isFatal = 1;
1042	<	simError();
1043	<	}
1044	<	}
1045	<	}
1046	<
1047	<	if (simParams_->haveSwitchingRadius()){
1048	<	rsw_ = simParams_->getSwitchingRadius();
1049	<	} else {
1050	<	sprintf(painCave.errMsg,
1051	<	"SimCreator Warning: No value was set for switchingRadius.\n"
1052	<	"\tOOPSE will use a default value of\n"
1053	<	"\t0.85 * cutoffRadius for the switchingRadius\n");
1054	<	painCave.isFatal = 0;
1055	<	simError();
1056	<	rsw_ = 0.85 * rcut_;
1057	<	}
1058	<	notifyFortranCutoffs(&rcut_, &rsw_);
1059	<	} else {
1060	<	// We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1061	<	// We'll punt and let fortran figure out the cutoffs later.
1062	<
1063	<	notifyFortranYouAreOnYourOwn();
1064	<
1065	<	}
1066	<	}
1067	<	}
1068	<
1069	<	void SimInfo::setupElectrostaticSummationMethod( int isError ) {
1070	<
1071	<	int errorOut;
1072	<	int esm =  NONE;
1073	<	int sm = UNDAMPED;
1074	<	RealType alphaVal;
1075	<	RealType dielectric;
1076	<
1077	<	errorOut = isError;
1078	<	dielectric = simParams_->getDielectric();
1079	<
1080	<	if (simParams_->haveElectrostaticSummationMethod()) {
1081	<	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1082	<	toUpper(myMethod);
1083	<	if (myMethod == "NONE") {
1084	<	esm = NONE;
1085	<	} else {
1086	<	if (myMethod == "SWITCHING_FUNCTION") {
1087	<	esm = SWITCHING_FUNCTION;
1088	<	} else {
1089	<	if (myMethod == "SHIFTED_POTENTIAL") {
1090	<	esm = SHIFTED_POTENTIAL;
1091	<	} else {
1092	<	if (myMethod == "SHIFTED_FORCE") {
1093	<	esm = SHIFTED_FORCE;
1094	<	} else {
1095	<	if (myMethod == "REACTION_FIELD") {
1096	<	esm = REACTION_FIELD;
1097	<	} else {
1098	<	// throw error
1099	<	sprintf( painCave.errMsg,
1100	<	"SimInfo error: Unknown electrostaticSummationMethod.\n"
1101	<	"\t(Input file specified %s .)\n"
1102	<	"\telectrostaticSummationMethod must be one of: \"none\",\n"
1103	<	"\t\"shifted_potential\", \"shifted_force\", or \n"
1104	<	"\t\"reaction_field\".\n", myMethod.c_str() );
1105	<	painCave.isFatal = 1;
1106	<	simError();
1107	<	}
1108	<	}
1109	<	}
1110	<	}
1111	<	}
932	>	initFortranFF(&isError);
933	>	if (isError) {
934	>	sprintf(painCave.errMsg,
935	>	"initFortranFF errror: fortran didn't like something we gave it.\n");
936	>	painCave.isFatal = 1;
937	>	simError();
938		}
939	<
1114	<	if (simParams_->haveElectrostaticScreeningMethod()) {
1115	<	std::string myScreen = simParams_->getElectrostaticScreeningMethod();
1116	<	toUpper(myScreen);
1117	<	if (myScreen == "UNDAMPED") {
1118	<	sm = UNDAMPED;
1119	<	} else {
1120	<	if (myScreen == "DAMPED") {
1121	<	sm = DAMPED;
1122	<	if (!simParams_->haveDampingAlpha()) {
1123	<	// first set a cutoff dependent alpha value
1124	<	// we assume alpha depends linearly with rcut from 0 to 20.5 ang
1125	<	alphaVal = 0.5125 - rcut_* 0.025;
1126	<	// for values rcut > 20.5, alpha is zero
1127	<	if (alphaVal < 0) alphaVal = 0;
1128	<
1129	<	// throw warning
1130	<	sprintf( painCave.errMsg,
1131	<	"SimInfo warning: dampingAlpha was not specified in the input file.\n"
1132	<	"\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_);
1133	<	painCave.isFatal = 0;
1134	<	simError();
1135	<	}
1136	<	} else {
1137	<	// throw error
1138	<	sprintf( painCave.errMsg,
1139	<	"SimInfo error: Unknown electrostaticScreeningMethod.\n"
1140	<	"\t(Input file specified %s .)\n"
1141	<	"\telectrostaticScreeningMethod must be one of: \"undamped\"\n"
1142	<	"or \"damped\".\n", myScreen.c_str() );
1143	<	painCave.isFatal = 1;
1144	<	simError();
1145	<	}
1146	<	}
1147	<	}
1148	<
1149	<	// let's pass some summation method variables to fortran
1150	<	setElectrostaticSummationMethod( &esm );
1151	<	setFortranElectrostaticMethod( &esm );
1152	<	setScreeningMethod( &sm );
1153	<	setDampingAlpha( &alphaVal );
1154	<	setReactionFieldDielectric( &dielectric );
1155	<	initFortranFF( &errorOut );
1156	<	}
1157	<
1158	<	void SimInfo::setupSwitchingFunction() {
1159	<	int ft = CUBIC;
1160	<
1161	<	if (simParams_->haveSwitchingFunctionType()) {
1162	<	std::string funcType = simParams_->getSwitchingFunctionType();
1163	<	toUpper(funcType);
1164	<	if (funcType == "CUBIC") {
1165	<	ft = CUBIC;
1166	<	} else {
1167	<	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
1168	<	ft = FIFTH_ORDER_POLY;
1169	<	} else {
1170	<	// throw error
1171	<	sprintf( painCave.errMsg,
1172	<	"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() );
1173	<	painCave.isFatal = 1;
1174	<	simError();
1175	<	}
1176	<	}
1177	<	}
1178	<
1179	<	// send switching function notification to switcheroo
1180	<	setFunctionType(&ft);
1181	<
1182	<	}
1183	<
1184	<	void SimInfo::setupAccumulateBoxDipole() {
1185	<
1186	<	// we only call setAccumulateBoxDipole if the accumulateBoxDipole parameter is true
1187	<	if ( simParams_->haveAccumulateBoxDipole() )
1188	<	if ( simParams_->getAccumulateBoxDipole() ) {
1189	<	setAccumulateBoxDipole();
1190	<	calcBoxDipole_ = true;
1191	<	}
1192	<
939	>	fortranInitialized_ = true;
940		}
941
942		void SimInfo::addProperty(GenericData* genData) {
943		properties_.addProperty(genData);
944		}
945
946	<	void SimInfo::removeProperty(const std::string& propName) {
946	>	void SimInfo::removeProperty(const string& propName) {
947		properties_.removeProperty(propName);
948		}
949
#	Line 1204 | Line 951 | namespace oopse {
951		properties_.clearProperties();
952		}
953
954	<	std::vector<std::string> SimInfo::getPropertyNames() {
954	>	vector<string> SimInfo::getPropertyNames() {
955		return properties_.getPropertyNames();
956		}
957
958	<	std::vector<GenericData*> SimInfo::getProperties() {
958	>	vector<GenericData*> SimInfo::getProperties() {
959		return properties_.getProperties();
960		}
961
962	<	GenericData* SimInfo::getPropertyByName(const std::string& propName) {
962	>	GenericData* SimInfo::getPropertyByName(const string& propName) {
963		return properties_.getPropertyByName(propName);
964		}
965
#	Line 1226 | Line 973 | namespace oopse {
973		Molecule* mol;
974		RigidBody* rb;
975		Atom* atom;
976	+	CutoffGroup* cg;
977		SimInfo::MoleculeIterator mi;
978		Molecule::RigidBodyIterator rbIter;
979	<	Molecule::AtomIterator atomIter;;
979	>	Molecule::AtomIterator atomIter;
980	>	Molecule::CutoffGroupIterator cgIter;
981
982		for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
983
#	Line 1239 | Line 988 | namespace oopse {
988		for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
989		rb->setSnapshotManager(sman_);
990		}
991	+
992	+	for (cg = mol->beginCutoffGroup(cgIter); cg != NULL; cg = mol->nextCutoffGroup(cgIter)) {
993	+	cg->setSnapshotManager(sman_);
994	+	}
995		}
996
997		}
#	Line 1295 | Line 1048 | namespace oopse {
1048
1049		}
1050
1051	<	std::ostream& operator <<(std::ostream& o, SimInfo& info) {
1051	>	ostream& operator <<(ostream& o, SimInfo& info) {
1052
1053		return o;
1054		}
#	Line 1338 | Line 1091 | namespace oopse {
1091
1092
1093		[  Ixx -Ixy  -Ixz ]
1094	<	J =| -Iyx  Iyy  -Iyz |
1094	>	J =| -Iyx  Iyy  -Iyz |
1095		[ -Izx -Iyz   Izz ]
1096		*/
1097
#	Line 1445 | Line 1198 | namespace oopse {
1198		return IOIndexToIntegrableObject.at(index);
1199		}
1200
1201	<	void SimInfo::setIOIndexToIntegrableObject(const std::vector<StuntDouble*>& v) {
1201	>	void SimInfo::setIOIndexToIntegrableObject(const vector<StuntDouble*>& v) {
1202		IOIndexToIntegrableObject= v;
1203	+	}
1204	+
1205	+	/* Returns the Volume of the simulation based on a ellipsoid with semi-axes
1206	+	based on the radius of gyration V=4/3*Pi*R_1*R_2*R_3
1207	+	where R_i are related to the principle inertia moments R_i = sqrt(C*I_i/N), this reduces to
1208	+	V = 4/3*Pi*(C/N)^3/2*sqrt(det(I)). See S.E. Baltazar et. al. Comp. Mat. Sci. 37 (2006) 526-536.
1209	+	*/
1210	+	void SimInfo::getGyrationalVolume(RealType &volume){
1211	+	Mat3x3d intTensor;
1212	+	RealType det;
1213	+	Vector3d dummyAngMom;
1214	+	RealType sysconstants;
1215	+	RealType geomCnst;
1216	+
1217	+	geomCnst = 3.0/2.0;
1218	+	/* Get the inertial tensor and angular momentum for free*/
1219	+	getInertiaTensor(intTensor,dummyAngMom);
1220	+
1221	+	det = intTensor.determinant();
1222	+	sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1223	+	volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(det);
1224	+	return;
1225		}
1226
1227	+	void SimInfo::getGyrationalVolume(RealType &volume, RealType &detI){
1228	+	Mat3x3d intTensor;
1229	+	Vector3d dummyAngMom;
1230	+	RealType sysconstants;
1231	+	RealType geomCnst;
1232	+
1233	+	geomCnst = 3.0/2.0;
1234	+	/* Get the inertial tensor and angular momentum for free*/
1235	+	getInertiaTensor(intTensor,dummyAngMom);
1236	+
1237	+	detI = intTensor.determinant();
1238	+	sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1239	+	volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(detI);
1240	+	return;
1241	+	}
1242		/*
1243	<	void SimInfo::setStuntDoubleFromGlobalIndex(std::vector<StuntDouble*> v) {
1243	>	void SimInfo::setStuntDoubleFromGlobalIndex(vector<StuntDouble*> v) {
1244		assert( v.size() == nAtoms_ + nRigidBodies_);
1245		sdByGlobalIndex_ = v;
1246		}
#	Line 1460 | Line 1250 | namespace oopse {
1250		return sdByGlobalIndex_.at(index);
1251		}
1252		*/
1253	<	}//end namespace oopse
1253	>	int SimInfo::getNGlobalConstraints() {
1254	>	int nGlobalConstraints;
1255	>	#ifdef IS_MPI
1256	>	MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
1257	>	MPI_COMM_WORLD);
1258	>	#else
1259	>	nGlobalConstraints =  nConstraints_;
1260	>	#endif
1261	>	return nGlobalConstraints;
1262	>	}
1263
1264	+	}//end namespace OpenMD
1265	+

Comparing:
trunk/src/brains/SimInfo.cpp (property svn:keywords), Revision 1045 by chrisfen, Thu Sep 21 18:25:17 2006 UTC vs.
branches/development/src/brains/SimInfo.cpp (property svn:keywords), Revision 1544 by gezelter, Fri Mar 18 19:31:52 2011 UTC

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