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

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trunk/src/brains/SimInfo.cpp (file contents), Revision 1277 by gezelter, Mon Jul 14 12:35:58 2008 UTC vs.
branches/development/src/brains/SimInfo.cpp (file contents), Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 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 55 | Line 55
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"
58		#include "UseTheForce/doForces_interface.h"
59		#include "UseTheForce/DarkSide/neighborLists_interface.h"
63	–	#include "UseTheForce/DarkSide/electrostatic_interface.h"
64	–	#include "UseTheForce/DarkSide/switcheroo_interface.h"
60		#include "utils/MemoryUtils.hpp"
61		#include "utils/simError.h"
62		#include "selection/SelectionManager.hpp"
63		#include "io/ForceFieldOptions.hpp"
64		#include "UseTheForce/ForceField.hpp"
65	+	#include "nonbonded/SwitchingFunction.hpp"
66
67
68		#ifdef IS_MPI
#	Line 74 | Line 70
70		#include "UseTheForce/DarkSide/simParallel_interface.h"
71		#endif
72
73	<	namespace oopse {
74	<	std::set<int> getRigidSet(int index, std::map<int, std::set<int> >& container) {
79	<	std::map<int, std::set<int> >::iterator i = container.find(index);
80	<	std::set<int> result;
81	<	if (i != container.end()) {
82	<	result = i->second;
83	<	}
84	<
85	<	return result;
86	<	}
73	>	using namespace std;
74	>	namespace OpenMD {
75
76		SimInfo::SimInfo(ForceField* ff, Globals* simParams) :
77		forceField_(ff), simParams_(simParams),
#	Line 93 | Line 81 | namespace oopse {
81		nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nInversions_(0),
82		nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0),
83		nConstraints_(0), sman_(NULL), fortranInitialized_(false),
84	<	calcBoxDipole_(false), useAtomicVirial_(true) {
85	<
86	<
87	<	MoleculeStamp* molStamp;
88	<	int nMolWithSameStamp;
89	<	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
90	<	int nGroups = 0;      //total cutoff groups defined in meta-data file
91	<	CutoffGroupStamp* cgStamp;
92	<	RigidBodyStamp* rbStamp;
93	<	int nRigidAtoms = 0;
94	<
95	<	std::vector<Component*> components = simParams->getComponents();
84	>	calcBoxDipole_(false), useAtomicVirial_(true) {
85	>
86	>	MoleculeStamp* molStamp;
87	>	int nMolWithSameStamp;
88	>	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
89	>	int nGroups = 0;       //total cutoff groups defined in meta-data file
90	>	CutoffGroupStamp* cgStamp;
91	>	RigidBodyStamp* rbStamp;
92	>	int nRigidAtoms = 0;
93	>
94	>	vector<Component*> components = simParams->getComponents();
95	>
96	>	for (vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
97	>	molStamp = (*i)->getMoleculeStamp();
98	>	nMolWithSameStamp = (*i)->getNMol();
99
100	<	for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
101	<	molStamp = (*i)->getMoleculeStamp();
102	<	nMolWithSameStamp = (*i)->getNMol();
103	<
104	<	addMoleculeStamp(molStamp, nMolWithSameStamp);
105	<
106	<	//calculate atoms in molecules
107	<	nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
108	<
109	<	//calculate atoms in cutoff groups
110	<	int nAtomsInGroups = 0;
111	<	int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
121	<
122	<	for (int j=0; j < nCutoffGroupsInStamp; j++) {
123	<	cgStamp = molStamp->getCutoffGroupStamp(j);
124	<	nAtomsInGroups += cgStamp->getNMembers();
125	<	}
126	<
127	<	nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
128	<
129	<	nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
130	<
131	<	//calculate atoms in rigid bodies
132	<	int nAtomsInRigidBodies = 0;
133	<	int nRigidBodiesInStamp = molStamp->getNRigidBodies();
134	<
135	<	for (int j=0; j < nRigidBodiesInStamp; j++) {
136	<	rbStamp = molStamp->getRigidBodyStamp(j);
137	<	nAtomsInRigidBodies += rbStamp->getNMembers();
138	<	}
139	<
140	<	nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
141	<	nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
142	<
100	>	addMoleculeStamp(molStamp, nMolWithSameStamp);
101	>
102	>	//calculate atoms in molecules
103	>	nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
104	>
105	>	//calculate atoms in cutoff groups
106	>	int nAtomsInGroups = 0;
107	>	int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
108	>
109	>	for (int j=0; j < nCutoffGroupsInStamp; j++) {
110	>	cgStamp = molStamp->getCutoffGroupStamp(j);
111	>	nAtomsInGroups += cgStamp->getNMembers();
112		}
113	<
114	<	//every free atom (atom does not belong to cutoff groups) is a cutoff
115	<	//group therefore the total number of cutoff groups in the system is
116	<	//equal to the total number of atoms minus number of atoms belong to
117	<	//cutoff group defined in meta-data file plus the number of cutoff
118	<	//groups defined in meta-data file
119	<	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
120	<
121	<	//every free atom (atom does not belong to rigid bodies) is an
122	<	//integrable object therefore the total number of integrable objects
123	<	//in the system is equal to the total number of atoms minus number of
124	<	//atoms belong to rigid body defined in meta-data file plus the number
125	<	//of rigid bodies defined in meta-data file
126	<	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
127	<	+ nGlobalRigidBodies_;
128	<
129	<	nGlobalMols_ = molStampIds_.size();
161	<	molToProcMap_.resize(nGlobalMols_);
113	>
114	>	nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
115	>
116	>	nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
117	>
118	>	//calculate atoms in rigid bodies
119	>	int nAtomsInRigidBodies = 0;
120	>	int nRigidBodiesInStamp = molStamp->getNRigidBodies();
121	>
122	>	for (int j=0; j < nRigidBodiesInStamp; j++) {
123	>	rbStamp = molStamp->getRigidBodyStamp(j);
124	>	nAtomsInRigidBodies += rbStamp->getNMembers();
125	>	}
126	>
127	>	nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
128	>	nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
129	>
130		}
131	<
131	>
132	>	//every free atom (atom does not belong to cutoff groups) is a cutoff
133	>	//group therefore the total number of cutoff groups in the system is
134	>	//equal to the total number of atoms minus number of atoms belong to
135	>	//cutoff group defined in meta-data file plus the number of cutoff
136	>	//groups defined in meta-data file
137	>	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
138	>
139	>	//every free atom (atom does not belong to rigid bodies) is an
140	>	//integrable object therefore the total number of integrable objects
141	>	//in the system is equal to the total number of atoms minus number of
142	>	//atoms belong to rigid body defined in meta-data file plus the number
143	>	//of rigid bodies defined in meta-data file
144	>	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
145	>	+ nGlobalRigidBodies_;
146	>
147	>	nGlobalMols_ = molStampIds_.size();
148	>	molToProcMap_.resize(nGlobalMols_);
149	>	}
150	>
151		SimInfo::~SimInfo() {
152	<	std::map<int, Molecule*>::iterator i;
152	>	map<int, Molecule*>::iterator i;
153		for (i = molecules_.begin(); i != molecules_.end(); ++i) {
154		delete i->second;
155		}
#	Line 173 | Line 160 | namespace oopse {
160		delete forceField_;
161		}
162
176	–	int SimInfo::getNGlobalConstraints() {
177	–	int nGlobalConstraints;
178	–	#ifdef IS_MPI
179	–	MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
180	–	MPI_COMM_WORLD);
181	–	#else
182	–	nGlobalConstraints =  nConstraints_;
183	–	#endif
184	–	return nGlobalConstraints;
185	–	}
163
164		bool SimInfo::addMolecule(Molecule* mol) {
165		MoleculeIterator i;
166	<
166	>
167		i = molecules_.find(mol->getGlobalIndex());
168		if (i == molecules_.end() ) {
169	<
170	<	molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol));
171	<
169	>
170	>	molecules_.insert(make_pair(mol->getGlobalIndex(), mol));
171	>
172		nAtoms_ += mol->getNAtoms();
173		nBonds_ += mol->getNBonds();
174		nBends_ += mol->getNBends();
#	Line 201 | Line 178 | namespace oopse {
178		nIntegrableObjects_ += mol->getNIntegrableObjects();
179		nCutoffGroups_ += mol->getNCutoffGroups();
180		nConstraints_ += mol->getNConstraintPairs();
181	<
182	<	addExcludePairs(mol);
183	<
181	>
182	>	addInteractionPairs(mol);
183	>
184		return true;
185		} else {
186		return false;
187		}
188		}
189	<
189	>
190		bool SimInfo::removeMolecule(Molecule* mol) {
191		MoleculeIterator i;
192		i = molecules_.find(mol->getGlobalIndex());
#	Line 228 | Line 205 | namespace oopse {
205		nCutoffGroups_ -= mol->getNCutoffGroups();
206		nConstraints_ -= mol->getNConstraintPairs();
207
208	<	removeExcludePairs(mol);
208	>	removeInteractionPairs(mol);
209		molecules_.erase(mol->getGlobalIndex());
210
211		delete mol;
#	Line 237 | Line 214 | namespace oopse {
214		} else {
215		return false;
216		}
240	–
241	–
217		}
218
219
#	Line 256 | Line 231 | namespace oopse {
231		void SimInfo::calcNdf() {
232		int ndf_local;
233		MoleculeIterator i;
234	<	std::vector<StuntDouble*>::iterator j;
234	>	vector<StuntDouble*>::iterator j;
235		Molecule* mol;
236		StuntDouble* integrableObject;
237
#	Line 307 | Line 282 | namespace oopse {
282		int ndfRaw_local;
283
284		MoleculeIterator i;
285	<	std::vector<StuntDouble*>::iterator j;
285	>	vector<StuntDouble*>::iterator j;
286		Molecule* mol;
287		StuntDouble* integrableObject;
288
#	Line 354 | Line 329 | namespace oopse {
329
330		}
331
332	<	void SimInfo::addExcludePairs(Molecule* mol) {
333	<	std::vector<Bond*>::iterator bondIter;
334	<	std::vector<Bend*>::iterator bendIter;
335	<	std::vector<Torsion*>::iterator torsionIter;
336	<	std::vector<Inversion*>::iterator inversionIter;
332	>	void SimInfo::addInteractionPairs(Molecule* mol) {
333	>	ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
334	>	vector<Bond*>::iterator bondIter;
335	>	vector<Bend*>::iterator bendIter;
336	>	vector<Torsion*>::iterator torsionIter;
337	>	vector<Inversion*>::iterator inversionIter;
338		Bond* bond;
339		Bend* bend;
340		Torsion* torsion;
#	Line 368 | Line 344 | namespace oopse {
344		int c;
345		int d;
346
347	<	std::map<int, std::set<int> > atomGroups;
347	>	// atomGroups can be used to add special interaction maps between
348	>	// groups of atoms that are in two separate rigid bodies.
349	>	// However, most site-site interactions between two rigid bodies
350	>	// are probably not special, just the ones between the physically
351	>	// bonded atoms.  Interactions *within* a single rigid body should
352	>	// always be excluded.  These are done at the bottom of this
353	>	// function.
354
355	+	map<int, set<int> > atomGroups;
356		Molecule::RigidBodyIterator rbIter;
357		RigidBody* rb;
358		Molecule::IntegrableObjectIterator ii;
359		StuntDouble* integrableObject;
360
361	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
362	<	integrableObject = mol->nextIntegrableObject(ii)) {
363	<
361	>	for (integrableObject = mol->beginIntegrableObject(ii);
362	>	integrableObject != NULL;
363	>	integrableObject = mol->nextIntegrableObject(ii)) {
364	>
365		if (integrableObject->isRigidBody()) {
366	<	rb = static_cast<RigidBody*>(integrableObject);
367	<	std::vector<Atom*> atoms = rb->getAtoms();
368	<	std::set<int> rigidAtoms;
369	<	for (int i = 0; i < atoms.size(); ++i) {
370	<	rigidAtoms.insert(atoms[i]->getGlobalIndex());
371	<	}
372	<	for (int i = 0; i < atoms.size(); ++i) {
373	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
374	<	}
366	>	rb = static_cast<RigidBody*>(integrableObject);
367	>	vector<Atom*> atoms = rb->getAtoms();
368	>	set<int> rigidAtoms;
369	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
370	>	rigidAtoms.insert(atoms[i]->getGlobalIndex());
371	>	}
372	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
373	>	atomGroups.insert(map<int, set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
374	>	}
375		} else {
376	<	std::set<int> oneAtomSet;
376	>	set<int> oneAtomSet;
377		oneAtomSet.insert(integrableObject->getGlobalIndex());
378	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
378	>	atomGroups.insert(map<int, set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
379		}
380		}
381	+
382	+	for (bond= mol->beginBond(bondIter); bond != NULL;
383	+	bond = mol->nextBond(bondIter)) {
384
398	–
399	–
400	–	for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
385		a = bond->getAtomA()->getGlobalIndex();
386	<	b = bond->getAtomB()->getGlobalIndex();
387	<	exclude_.addPair(a, b);
386	>	b = bond->getAtomB()->getGlobalIndex();
387	>
388	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
389	>	oneTwoInteractions_.addPair(a, b);
390	>	} else {
391	>	excludedInteractions_.addPair(a, b);
392	>	}
393		}
394
395	<	for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
395	>	for (bend= mol->beginBend(bendIter); bend != NULL;
396	>	bend = mol->nextBend(bendIter)) {
397	>
398		a = bend->getAtomA()->getGlobalIndex();
399		b = bend->getAtomB()->getGlobalIndex();
400		c = bend->getAtomC()->getGlobalIndex();
410	–	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
411	–	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
412	–	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
413	–
414	–	exclude_.addPairs(rigidSetA, rigidSetB);
415	–	exclude_.addPairs(rigidSetA, rigidSetC);
416	–	exclude_.addPairs(rigidSetB, rigidSetC);
401
402	<	//exclude_.addPair(a, b);
403	<	//exclude_.addPair(a, c);
404	<	//exclude_.addPair(b, c);
402	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
403	>	oneTwoInteractions_.addPair(a, b);
404	>	oneTwoInteractions_.addPair(b, c);
405	>	} else {
406	>	excludedInteractions_.addPair(a, b);
407	>	excludedInteractions_.addPair(b, c);
408	>	}
409	>
410	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
411	>	oneThreeInteractions_.addPair(a, c);
412	>	} else {
413	>	excludedInteractions_.addPair(a, c);
414	>	}
415		}
416
417	<	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
417	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
418	>	torsion = mol->nextTorsion(torsionIter)) {
419	>
420		a = torsion->getAtomA()->getGlobalIndex();
421		b = torsion->getAtomB()->getGlobalIndex();
422		c = torsion->getAtomC()->getGlobalIndex();
423	<	d = torsion->getAtomD()->getGlobalIndex();
428	<	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
429	<	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
430	<	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
431	<	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
423	>	d = torsion->getAtomD()->getGlobalIndex();
424
425	<	exclude_.addPairs(rigidSetA, rigidSetB);
426	<	exclude_.addPairs(rigidSetA, rigidSetC);
427	<	exclude_.addPairs(rigidSetA, rigidSetD);
428	<	exclude_.addPairs(rigidSetB, rigidSetC);
429	<	exclude_.addPairs(rigidSetB, rigidSetD);
430	<	exclude_.addPairs(rigidSetC, rigidSetD);
425	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
426	>	oneTwoInteractions_.addPair(a, b);
427	>	oneTwoInteractions_.addPair(b, c);
428	>	oneTwoInteractions_.addPair(c, d);
429	>	} else {
430	>	excludedInteractions_.addPair(a, b);
431	>	excludedInteractions_.addPair(b, c);
432	>	excludedInteractions_.addPair(c, d);
433	>	}
434
435	<	/*
436	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
437	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
438	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
439	<	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
440	<	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
441	<	exclude_.addPairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
442	<
443	<
444	<	exclude_.addPair(a, b);
445	<	exclude_.addPair(a, c);
446	<	exclude_.addPair(a, d);
447	<	exclude_.addPair(b, c);
453	<	exclude_.addPair(b, d);
454	<	exclude_.addPair(c, d);
455	<	*/
435	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
436	>	oneThreeInteractions_.addPair(a, c);
437	>	oneThreeInteractions_.addPair(b, d);
438	>	} else {
439	>	excludedInteractions_.addPair(a, c);
440	>	excludedInteractions_.addPair(b, d);
441	>	}
442	>
443	>	if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
444	>	oneFourInteractions_.addPair(a, d);
445	>	} else {
446	>	excludedInteractions_.addPair(a, d);
447	>	}
448		}
449
450		for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
451		inversion = mol->nextInversion(inversionIter)) {
452	+
453		a = inversion->getAtomA()->getGlobalIndex();
454		b = inversion->getAtomB()->getGlobalIndex();
455		c = inversion->getAtomC()->getGlobalIndex();
456		d = inversion->getAtomD()->getGlobalIndex();
464	–	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
465	–	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
466	–	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
467	–	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
457
458	<	exclude_.addPairs(rigidSetA, rigidSetB);
459	<	exclude_.addPairs(rigidSetA, rigidSetC);
460	<	exclude_.addPairs(rigidSetA, rigidSetD);
461	<	exclude_.addPairs(rigidSetB, rigidSetC);
462	<	exclude_.addPairs(rigidSetB, rigidSetD);
463	<	exclude_.addPairs(rigidSetC, rigidSetD);
458	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
459	>	oneTwoInteractions_.addPair(a, b);
460	>	oneTwoInteractions_.addPair(a, c);
461	>	oneTwoInteractions_.addPair(a, d);
462	>	} else {
463	>	excludedInteractions_.addPair(a, b);
464	>	excludedInteractions_.addPair(a, c);
465	>	excludedInteractions_.addPair(a, d);
466	>	}
467
468	<	/*
469	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
470	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
471	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
472	<	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
473	<	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
474	<	exclude_.addPairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
475	<
476	<
485	<	exclude_.addPair(a, b);
486	<	exclude_.addPair(a, c);
487	<	exclude_.addPair(a, d);
488	<	exclude_.addPair(b, c);
489	<	exclude_.addPair(b, d);
490	<	exclude_.addPair(c, d);
491	<	*/
468	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
469	>	oneThreeInteractions_.addPair(b, c);
470	>	oneThreeInteractions_.addPair(b, d);
471	>	oneThreeInteractions_.addPair(c, d);
472	>	} else {
473	>	excludedInteractions_.addPair(b, c);
474	>	excludedInteractions_.addPair(b, d);
475	>	excludedInteractions_.addPair(c, d);
476	>	}
477		}
478
479	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
480	<	std::vector<Atom*> atoms = rb->getAtoms();
481	<	for (int i = 0; i < atoms.size() -1 ; ++i) {
482	<	for (int j = i + 1; j < atoms.size(); ++j) {
479	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
480	>	rb = mol->nextRigidBody(rbIter)) {
481	>	vector<Atom*> atoms = rb->getAtoms();
482	>	for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
483	>	for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
484		a = atoms[i]->getGlobalIndex();
485		b = atoms[j]->getGlobalIndex();
486	<	exclude_.addPair(a, b);
486	>	excludedInteractions_.addPair(a, b);
487		}
488		}
489		}
490
491		}
492
493	<	void SimInfo::removeExcludePairs(Molecule* mol) {
494	<	std::vector<Bond*>::iterator bondIter;
495	<	std::vector<Bend*>::iterator bendIter;
496	<	std::vector<Torsion*>::iterator torsionIter;
497	<	std::vector<Inversion*>::iterator inversionIter;
493	>	void SimInfo::removeInteractionPairs(Molecule* mol) {
494	>	ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
495	>	vector<Bond*>::iterator bondIter;
496	>	vector<Bend*>::iterator bendIter;
497	>	vector<Torsion*>::iterator torsionIter;
498	>	vector<Inversion*>::iterator inversionIter;
499		Bond* bond;
500		Bend* bend;
501		Torsion* torsion;
#	Line 518 | Line 505 | namespace oopse {
505		int c;
506		int d;
507
508	<	std::map<int, std::set<int> > atomGroups;
522	<
508	>	map<int, set<int> > atomGroups;
509		Molecule::RigidBodyIterator rbIter;
510		RigidBody* rb;
511		Molecule::IntegrableObjectIterator ii;
512		StuntDouble* integrableObject;
513
514	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
515	<	integrableObject = mol->nextIntegrableObject(ii)) {
516	<
514	>	for (integrableObject = mol->beginIntegrableObject(ii);
515	>	integrableObject != NULL;
516	>	integrableObject = mol->nextIntegrableObject(ii)) {
517	>
518		if (integrableObject->isRigidBody()) {
519	<	rb = static_cast<RigidBody*>(integrableObject);
520	<	std::vector<Atom*> atoms = rb->getAtoms();
521	<	std::set<int> rigidAtoms;
522	<	for (int i = 0; i < atoms.size(); ++i) {
523	<	rigidAtoms.insert(atoms[i]->getGlobalIndex());
524	<	}
525	<	for (int i = 0; i < atoms.size(); ++i) {
526	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
527	<	}
519	>	rb = static_cast<RigidBody*>(integrableObject);
520	>	vector<Atom*> atoms = rb->getAtoms();
521	>	set<int> rigidAtoms;
522	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
523	>	rigidAtoms.insert(atoms[i]->getGlobalIndex());
524	>	}
525	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
526	>	atomGroups.insert(map<int, set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
527	>	}
528		} else {
529	<	std::set<int> oneAtomSet;
529	>	set<int> oneAtomSet;
530		oneAtomSet.insert(integrableObject->getGlobalIndex());
531	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
531	>	atomGroups.insert(map<int, set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
532		}
533		}
534
535	<
536	<	for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
535	>	for (bond= mol->beginBond(bondIter); bond != NULL;
536	>	bond = mol->nextBond(bondIter)) {
537	>
538		a = bond->getAtomA()->getGlobalIndex();
539	<	b = bond->getAtomB()->getGlobalIndex();
540	<	exclude_.removePair(a, b);
539	>	b = bond->getAtomB()->getGlobalIndex();
540	>
541	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
542	>	oneTwoInteractions_.removePair(a, b);
543	>	} else {
544	>	excludedInteractions_.removePair(a, b);
545	>	}
546		}
547
548	<	for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
548	>	for (bend= mol->beginBend(bendIter); bend != NULL;
549	>	bend = mol->nextBend(bendIter)) {
550	>
551		a = bend->getAtomA()->getGlobalIndex();
552		b = bend->getAtomB()->getGlobalIndex();
553		c = bend->getAtomC()->getGlobalIndex();
559	–
560	–	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
561	–	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
562	–	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
563	–
564	–	exclude_.removePairs(rigidSetA, rigidSetB);
565	–	exclude_.removePairs(rigidSetA, rigidSetC);
566	–	exclude_.removePairs(rigidSetB, rigidSetC);
554
555	<	//exclude_.removePair(a, b);
556	<	//exclude_.removePair(a, c);
557	<	//exclude_.removePair(b, c);
555	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
556	>	oneTwoInteractions_.removePair(a, b);
557	>	oneTwoInteractions_.removePair(b, c);
558	>	} else {
559	>	excludedInteractions_.removePair(a, b);
560	>	excludedInteractions_.removePair(b, c);
561	>	}
562	>
563	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
564	>	oneThreeInteractions_.removePair(a, c);
565	>	} else {
566	>	excludedInteractions_.removePair(a, c);
567	>	}
568		}
569
570	<	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
570	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
571	>	torsion = mol->nextTorsion(torsionIter)) {
572	>
573		a = torsion->getAtomA()->getGlobalIndex();
574		b = torsion->getAtomB()->getGlobalIndex();
575		c = torsion->getAtomC()->getGlobalIndex();
576	<	d = torsion->getAtomD()->getGlobalIndex();
576	>	d = torsion->getAtomD()->getGlobalIndex();
577	>
578	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
579	>	oneTwoInteractions_.removePair(a, b);
580	>	oneTwoInteractions_.removePair(b, c);
581	>	oneTwoInteractions_.removePair(c, d);
582	>	} else {
583	>	excludedInteractions_.removePair(a, b);
584	>	excludedInteractions_.removePair(b, c);
585	>	excludedInteractions_.removePair(c, d);
586	>	}
587
588	<	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
589	<	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
590	<	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
591	<	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
588	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
589	>	oneThreeInteractions_.removePair(a, c);
590	>	oneThreeInteractions_.removePair(b, d);
591	>	} else {
592	>	excludedInteractions_.removePair(a, c);
593	>	excludedInteractions_.removePair(b, d);
594	>	}
595
596	<	exclude_.removePairs(rigidSetA, rigidSetB);
597	<	exclude_.removePairs(rigidSetA, rigidSetC);
598	<	exclude_.removePairs(rigidSetA, rigidSetD);
599	<	exclude_.removePairs(rigidSetB, rigidSetC);
600	<	exclude_.removePairs(rigidSetB, rigidSetD);
589	<	exclude_.removePairs(rigidSetC, rigidSetD);
590	<
591	<	/*
592	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
593	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
594	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
595	<	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
596	<	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
597	<	exclude_.removePairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
598	<
599	<
600	<	exclude_.removePair(a, b);
601	<	exclude_.removePair(a, c);
602	<	exclude_.removePair(a, d);
603	<	exclude_.removePair(b, c);
604	<	exclude_.removePair(b, d);
605	<	exclude_.removePair(c, d);
606	<	*/
596	>	if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
597	>	oneFourInteractions_.removePair(a, d);
598	>	} else {
599	>	excludedInteractions_.removePair(a, d);
600	>	}
601		}
602
603	<	for (inversion= mol->beginInversion(inversionIter); inversion != NULL; inversion = mol->nextInversion(inversionIter)) {
603	>	for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
604	>	inversion = mol->nextInversion(inversionIter)) {
605	>
606		a = inversion->getAtomA()->getGlobalIndex();
607		b = inversion->getAtomB()->getGlobalIndex();
608		c = inversion->getAtomC()->getGlobalIndex();
609		d = inversion->getAtomD()->getGlobalIndex();
610
611	<	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
612	<	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
613	<	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
614	<	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
611	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
612	>	oneTwoInteractions_.removePair(a, b);
613	>	oneTwoInteractions_.removePair(a, c);
614	>	oneTwoInteractions_.removePair(a, d);
615	>	} else {
616	>	excludedInteractions_.removePair(a, b);
617	>	excludedInteractions_.removePair(a, c);
618	>	excludedInteractions_.removePair(a, d);
619	>	}
620
621	<	exclude_.removePairs(rigidSetA, rigidSetB);
622	<	exclude_.removePairs(rigidSetA, rigidSetC);
623	<	exclude_.removePairs(rigidSetA, rigidSetD);
624	<	exclude_.removePairs(rigidSetB, rigidSetC);
625	<	exclude_.removePairs(rigidSetB, rigidSetD);
626	<	exclude_.removePairs(rigidSetC, rigidSetD);
627	<
628	<	/*
629	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
629	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
630	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
631	<	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
632	<	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
633	<	exclude_.removePairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
634	<
635	<
636	<	exclude_.removePair(a, b);
637	<	exclude_.removePair(a, c);
638	<	exclude_.removePair(a, d);
639	<	exclude_.removePair(b, c);
640	<	exclude_.removePair(b, d);
641	<	exclude_.removePair(c, d);
642	<	*/
621	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
622	>	oneThreeInteractions_.removePair(b, c);
623	>	oneThreeInteractions_.removePair(b, d);
624	>	oneThreeInteractions_.removePair(c, d);
625	>	} else {
626	>	excludedInteractions_.removePair(b, c);
627	>	excludedInteractions_.removePair(b, d);
628	>	excludedInteractions_.removePair(c, d);
629	>	}
630		}
631
632	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
633	<	std::vector<Atom*> atoms = rb->getAtoms();
634	<	for (int i = 0; i < atoms.size() -1 ; ++i) {
635	<	for (int j = i + 1; j < atoms.size(); ++j) {
632	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
633	>	rb = mol->nextRigidBody(rbIter)) {
634	>	vector<Atom*> atoms = rb->getAtoms();
635	>	for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
636	>	for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
637		a = atoms[i]->getGlobalIndex();
638		b = atoms[j]->getGlobalIndex();
639	<	exclude_.removePair(a, b);
639	>	excludedInteractions_.removePair(a, b);
640		}
641		}
642		}
643	<
643	>
644		}
645	<
646	<
645	>
646	>
647		void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
648		int curStampId;
649	<
649	>
650		//index from 0
651		curStampId = moleculeStamps_.size();
652
#	Line 666 | Line 654 | namespace oopse {
654		molStampIds_.insert(molStampIds_.end(), nmol, curStampId);
655		}
656
657	+
658	+	/**
659	+	* update
660	+	*
661	+	*  Performs the global checks and variable settings after the objects have been
662	+	*  created.
663	+	*
664	+	*/
665		void SimInfo::update() {
666	+
667	+	setupSimVariables();
668	+	setupCutoffs();
669	+	setupSwitching();
670	+	setupElectrostatics();
671	+	setupNeighborlists();
672
671	–	setupSimType();
672	–
673		#ifdef IS_MPI
674		setupFortranParallel();
675		#endif
676	–
676		setupFortranSim();
677	+	fortranInitialized_ = true;
678
679	–	//setup fortran force field
680	–	/** @deprecate */
681	–	int isError = 0;
682	–
683	–	setupCutoff();
684	–
685	–	setupElectrostaticSummationMethod( isError );
686	–	setupSwitchingFunction();
687	–	setupAccumulateBoxDipole();
688	–
689	–	if(isError){
690	–	sprintf( painCave.errMsg,
691	–	"ForceField error: There was an error initializing the forceField in fortran.\n" );
692	–	painCave.isFatal = 1;
693	–	simError();
694	–	}
695	–
679		calcNdf();
680		calcNdfRaw();
681		calcNdfTrans();
699	–
700	–	fortranInitialized_ = true;
682		}
683	<
684	<	std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
683	>
684	>	set<AtomType*> SimInfo::getSimulatedAtomTypes() {
685		SimInfo::MoleculeIterator mi;
686		Molecule* mol;
687		Molecule::AtomIterator ai;
688		Atom* atom;
689	<	std::set<AtomType*> atomTypes;
690	<
691	<	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
711	<
689	>	set<AtomType*> atomTypes;
690	>
691	>	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
692		for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
693		atomTypes.insert(atom->getAtomType());
694	+	}
695	+	}
696	+	return atomTypes;
697	+	}
698	+
699	+	/**
700	+	* setupCutoffs
701	+	*
702	+	* Sets the values of cutoffRadius and cutoffMethod
703	+	*
704	+	* cutoffRadius : realType
705	+	*  If the cutoffRadius was explicitly set, use that value.
706	+	*  If the cutoffRadius was not explicitly set:
707	+	*      Are there electrostatic atoms?  Use 12.0 Angstroms.
708	+	*      No electrostatic atoms?  Poll the atom types present in the
709	+	*      simulation for suggested cutoff values (e.g. 2.5 * sigma).
710	+	*      Use the maximum suggested value that was found.
711	+	*
712	+	* cutoffMethod : (one of HARD, SWITCHED, SHIFTED_FORCE, SHIFTED_POTENTIAL)
713	+	*      If cutoffMethod was explicitly set, use that choice.
714	+	*      If cutoffMethod was not explicitly set, use SHIFTED_FORCE
715	+	*/
716	+	void SimInfo::setupCutoffs() {
717	+
718	+	if (simParams_->haveCutoffRadius()) {
719	+	cutoffRadius_ = simParams_->getCutoffRadius();
720	+	} else {
721	+	if (usesElectrostaticAtoms_) {
722	+	sprintf(painCave.errMsg,
723	+	"SimInfo: No value was set for the cutoffRadius.\n"
724	+	"\tOpenMD will use a default value of 12.0 angstroms"
725	+	"\tfor the cutoffRadius.\n");
726	+	painCave.isFatal = 0;
727	+	painCave.severity = OPENMD_INFO;
728	+	simError();
729	+	cutoffRadius_ = 12.0;
730	+	} else {
731	+	RealType thisCut;
732	+	set<AtomType*>::iterator i;
733	+	set<AtomType*> atomTypes;
734	+	atomTypes = getSimulatedAtomTypes();
735	+	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
736	+	thisCut = InteractionManager::Instance()->getSuggestedCutoffRadius((*i));
737	+	cutoffRadius_ = max(thisCut, cutoffRadius_);
738	+	}
739	+	sprintf(painCave.errMsg,
740	+	"SimInfo: No value was set for the cutoffRadius.\n"
741	+	"\tOpenMD will use %lf angstroms.\n",
742	+	cutoffRadius_);
743	+	painCave.isFatal = 0;
744	+	painCave.severity = OPENMD_INFO;
745	+	simError();
746	+	}
747	+	}
748	+
749	+	InteractionManager::Instance()->setCutoffRadius(cutoffRadius_);
750	+
751	+	map<string, CutoffMethod> stringToCutoffMethod;
752	+	stringToCutoffMethod["HARD"] = HARD;
753	+	stringToCutoffMethod["SWITCHING_FUNCTION"] = SWITCHING_FUNCTION;
754	+	stringToCutoffMethod["SHIFTED_POTENTIAL"] = SHIFTED_POTENTIAL;
755	+	stringToCutoffMethod["SHIFTED_FORCE"] = SHIFTED_FORCE;
756	+
757	+	if (simParams_->haveCutoffMethod()) {
758	+	string cutMeth = toUpperCopy(simParams_->getCutoffMethod());
759	+	map<string, CutoffMethod>::iterator i;
760	+	i = stringToCutoffMethod.find(cutMeth);
761	+	if (i == stringToCutoffMethod.end()) {
762	+	sprintf(painCave.errMsg,
763	+	"SimInfo: Could not find chosen cutoffMethod %s\n"
764	+	"\tShould be one of: "
765	+	"HARD, SWITCHING_FUNCTION, SHIFTED_POTENTIAL, or SHIFTED_FORCE\n",
766	+	cutMeth.c_str());
767	+	painCave.isFatal = 1;
768	+	painCave.severity = OPENMD_ERROR;
769	+	simError();
770	+	} else {
771	+	cutoffMethod_ = i->second;
772		}
773	<
773	>	} else {
774	>	sprintf(painCave.errMsg,
775	>	"SimInfo: No value was set for the cutoffMethod.\n"
776	>	"\tOpenMD will use SHIFTED_FORCE.\n");
777	>	painCave.isFatal = 0;
778	>	painCave.severity = OPENMD_INFO;
779	>	simError();
780	>	cutoffMethod_ = SHIFTED_FORCE;
781		}
782
783	<	return atomTypes;
783	>	InteractionManager::Instance()->setCutoffMethod(cutoffMethod_);
784		}
785	+
786	+	/**
787	+	* setupSwitching
788	+	*
789	+	* Sets the values of switchingRadius and
790	+	*  If the switchingRadius was explicitly set, use that value (but check it)
791	+	*  If the switchingRadius was not explicitly set: use 0.85 * cutoffRadius_
792	+	*/
793	+	void SimInfo::setupSwitching() {
794	+
795	+	if (simParams_->haveSwitchingRadius()) {
796	+	switchingRadius_ = simParams_->getSwitchingRadius();
797	+	if (switchingRadius_ > cutoffRadius_) {
798	+	sprintf(painCave.errMsg,
799	+	"SimInfo: switchingRadius (%f) is larger than cutoffRadius(%f)\n",
800	+	switchingRadius_, cutoffRadius_);
801	+	painCave.isFatal = 1;
802	+	painCave.severity = OPENMD_ERROR;
803	+	simError();
804	+	}
805	+	} else {
806	+	switchingRadius_ = 0.85 * cutoffRadius_;
807	+	sprintf(painCave.errMsg,
808	+	"SimInfo: No value was set for the switchingRadius.\n"
809	+	"\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n"
810	+	"\tswitchingRadius = %f. for this simulation\n", switchingRadius_);
811	+	painCave.isFatal = 0;
812	+	painCave.severity = OPENMD_WARNING;
813	+	simError();
814	+	}
815	+
816	+	InteractionManager::Instance()->setSwitchingRadius(switchingRadius_);
817
818	<	void SimInfo::setupSimType() {
722	<	std::set<AtomType*>::iterator i;
723	<	std::set<AtomType*> atomTypes;
724	<	atomTypes = getUniqueAtomTypes();
818	>	SwitchingFunctionType ft;
819
820	<	int useLennardJones = 0;
821	<	int useElectrostatic = 0;
822	<	int useEAM = 0;
823	<	int useSC = 0;
824	<	int useCharge = 0;
825	<	int useDirectional = 0;
826	<	int useDipole = 0;
827	<	int useGayBerne = 0;
828	<	int useSticky = 0;
829	<	int useStickyPower = 0;
830	<	int useShape = 0;
831	<	int useFLARB = 0; //it is not in AtomType yet
832	<	int useDirectionalAtom = 0;
833	<	int useElectrostatics = 0;
834	<	//usePBC and useRF are from simParams
835	<	int usePBC = simParams_->getUsePeriodicBoundaryConditions();
836	<	int useRF;
837	<	int useSF;
838	<	int useSP;
839	<	int useBoxDipole;
820	>	if (simParams_->haveSwitchingFunctionType()) {
821	>	string funcType = simParams_->getSwitchingFunctionType();
822	>	toUpper(funcType);
823	>	if (funcType == "CUBIC") {
824	>	ft = cubic;
825	>	} else {
826	>	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
827	>	ft = fifth_order_poly;
828	>	} else {
829	>	// throw error
830	>	sprintf( painCave.errMsg,
831	>	"SimInfo : Unknown switchingFunctionType. (Input file specified %s .)\n"
832	>	"\tswitchingFunctionType must be one of: "
833	>	"\"cubic\" or \"fifth_order_polynomial\".",
834	>	funcType.c_str() );
835	>	painCave.isFatal = 1;
836	>	painCave.severity = OPENMD_ERROR;
837	>	simError();
838	>	}
839	>	}
840	>	}
841
842	<	std::string myMethod;
842	>	InteractionManager::Instance()->setSwitchingFunctionType(ft);
843	>	}
844
845	<	// set the useRF logical
846	<	useRF = 0;
847	<	useSF = 0;
848	<	useSP = 0;
845	>	/**
846	>	* setupSkinThickness
847	>	*
848	>	*  If the skinThickness was explicitly set, use that value (but check it)
849	>	*  If the skinThickness was not explicitly set: use 1.0 angstroms
850	>	*/
851	>	void SimInfo::setupSkinThickness() {
852	>	if (simParams_->haveSkinThickness()) {
853	>	skinThickness_ = simParams_->getSkinThickness();
854	>	} else {
855	>	skinThickness_ = 1.0;
856	>	sprintf(painCave.errMsg,
857	>	"SimInfo Warning: No value was set for the skinThickness.\n"
858	>	"\tOpenMD will use a default value of %f Angstroms\n"
859	>	"\tfor this simulation\n", skinThickness_);
860	>	painCave.isFatal = 0;
861	>	simError();
862	>	}
863	>	}
864
865	+	void SimInfo::setupSimType() {
866	+	set<AtomType*>::iterator i;
867	+	set<AtomType*> atomTypes;
868	+	atomTypes = getSimulatedAtomTypes();
869
755	–	if (simParams_->haveElectrostaticSummationMethod()) {
756	–	std::string myMethod = simParams_->getElectrostaticSummationMethod();
757	–	toUpper(myMethod);
758	–	if (myMethod == "REACTION_FIELD"){
759	–	useRF = 1;
760	–	} else if (myMethod == "SHIFTED_FORCE"){
761	–	useSF = 1;
762	–	} else if (myMethod == "SHIFTED_POTENTIAL"){
763	–	useSP = 1;
764	–	}
765	–	}
766	–
767	–	if (simParams_->haveAccumulateBoxDipole())
768	–	if (simParams_->getAccumulateBoxDipole())
769	–	useBoxDipole = 1;
770	–
870		useAtomicVirial_ = simParams_->getUseAtomicVirial();
871
872	+	int usesElectrostatic = 0;
873	+	int usesMetallic = 0;
874	+	int usesDirectional = 0;
875		//loop over all of the atom types
876		for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
877	<	useLennardJones |= (*i)->isLennardJones();
878	<	useElectrostatic |= (*i)->isElectrostatic();
879	<	useEAM |= (*i)->isEAM();
778	<	useSC |= (*i)->isSC();
779	<	useCharge |= (*i)->isCharge();
780	<	useDirectional |= (*i)->isDirectional();
781	<	useDipole |= (*i)->isDipole();
782	<	useGayBerne |= (*i)->isGayBerne();
783	<	useSticky |= (*i)->isSticky();
784	<	useStickyPower |= (*i)->isStickyPower();
785	<	useShape |= (*i)->isShape();
877	>	usesElectrostatic |= (*i)->isElectrostatic();
878	>	usesMetallic |= (*i)->isMetal();
879	>	usesDirectional |= (*i)->isDirectional();
880		}
881
788	–	if (useSticky || useStickyPower || useDipole || useGayBerne || useShape) {
789	–	useDirectionalAtom = 1;
790	–	}
791	–
792	–	if (useCharge || useDipole) {
793	–	useElectrostatics = 1;
794	–	}
795	–
882		#ifdef IS_MPI
883		int temp;
884	+	temp = usesDirectional;
885	+	MPI_Allreduce(&temp, &usesDirectionalAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
886
887	<	temp = usePBC;
888	<	MPI_Allreduce(&temp, &usePBC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
887	>	temp = usesMetallic;
888	>	MPI_Allreduce(&temp, &usesMetallicAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
889
890	<	temp = useDirectionalAtom;
891	<	MPI_Allreduce(&temp, &useDirectionalAtom, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
804	<
805	<	temp = useLennardJones;
806	<	MPI_Allreduce(&temp, &useLennardJones, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
807	<
808	<	temp = useElectrostatics;
809	<	MPI_Allreduce(&temp, &useElectrostatics, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
810	<
811	<	temp = useCharge;
812	<	MPI_Allreduce(&temp, &useCharge, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
813	<
814	<	temp = useDipole;
815	<	MPI_Allreduce(&temp, &useDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
816	<
817	<	temp = useSticky;
818	<	MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
819	<
820	<	temp = useStickyPower;
821	<	MPI_Allreduce(&temp, &useStickyPower, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
822	<
823	<	temp = useGayBerne;
824	<	MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
825	<
826	<	temp = useEAM;
827	<	MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
828	<
829	<	temp = useSC;
830	<	MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
831	<
832	<	temp = useShape;
833	<	MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
834	<
835	<	temp = useFLARB;
836	<	MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
837	<
838	<	temp = useRF;
839	<	MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
840	<
841	<	temp = useSF;
842	<	MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
843	<
844	<	temp = useSP;
845	<	MPI_Allreduce(&temp, &useSP, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
846	<
847	<	temp = useBoxDipole;
848	<	MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
849	<
850	<	temp = useAtomicVirial_;
851	<	MPI_Allreduce(&temp, &useAtomicVirial_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
852	<
890	>	temp = usesElectrostatic;
891	>	MPI_Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
892		#endif
893	<
894	<	fInfo_.SIM_uses_PBC = usePBC;
895	<	fInfo_.SIM_uses_DirectionalAtoms = useDirectionalAtom;
896	<	fInfo_.SIM_uses_LennardJones = useLennardJones;
897	<	fInfo_.SIM_uses_Electrostatics = useElectrostatics;
898	<	fInfo_.SIM_uses_Charges = useCharge;
860	<	fInfo_.SIM_uses_Dipoles = useDipole;
861	<	fInfo_.SIM_uses_Sticky = useSticky;
862	<	fInfo_.SIM_uses_StickyPower = useStickyPower;
863	<	fInfo_.SIM_uses_GayBerne = useGayBerne;
864	<	fInfo_.SIM_uses_EAM = useEAM;
865	<	fInfo_.SIM_uses_SC = useSC;
866	<	fInfo_.SIM_uses_Shapes = useShape;
867	<	fInfo_.SIM_uses_FLARB = useFLARB;
868	<	fInfo_.SIM_uses_RF = useRF;
869	<	fInfo_.SIM_uses_SF = useSF;
870	<	fInfo_.SIM_uses_SP = useSP;
871	<	fInfo_.SIM_uses_BoxDipole = useBoxDipole;
872	<	fInfo_.SIM_uses_AtomicVirial = useAtomicVirial_;
893	>	fInfo_.SIM_uses_PBC = usesPeriodicBoundaries_;
894	>	fInfo_.SIM_uses_DirectionalAtoms = usesDirectionalAtoms_;
895	>	fInfo_.SIM_uses_MetallicAtoms = usesMetallicAtoms_;
896	>	fInfo_.SIM_requires_SkipCorrection = usesElectrostaticAtoms_;
897	>	fInfo_.SIM_requires_SelfCorrection = usesElectrostaticAtoms_;
898	>	fInfo_.SIM_uses_AtomicVirial = usesAtomicVirial_;
899		}
900
901		void SimInfo::setupFortranSim() {
902		int isError;
903	<	int nExclude;
904	<	std::vector<int> fortranGlobalGroupMembership;
903	>	int nExclude, nOneTwo, nOneThree, nOneFour;
904	>	vector<int> fortranGlobalGroupMembership;
905
906	<	nExclude = exclude_.getSize();
906	>	notifyFortranSkinThickness(&skinThickness_);
907	>
908	>	int ljsp = cutoffMethod_ == SHIFTED_POTENTIAL ? 1 : 0;
909	>	int ljsf = cutoffMethod_ == SHIFTED_FORCE ? 1 : 0;
910	>	notifyFortranCutoffs(&cutoffRadius_, &switchingRadius_, &ljsp, &ljsf);
911	>
912		isError = 0;
913
914		//globalGroupMembership_ is filled by SimCreator
#	Line 886 | Line 917 | namespace oopse {
917		}
918
919		//calculate mass ratio of cutoff group
920	<	std::vector<RealType> mfact;
920	>	vector<RealType> mfact;
921		SimInfo::MoleculeIterator mi;
922		Molecule* mol;
923		Molecule::CutoffGroupIterator ci;
#	Line 909 | Line 940 | namespace oopse {
940		else
941		mfact.push_back( 1.0 );
942		}
912	–
943		}
944		}
945
946		//fill ident array of local atoms (it is actually ident of AtomType, it is so confusing !!!)
947	<	std::vector<int> identArray;
947	>	vector<int> identArray;
948
949		//to avoid memory reallocation, reserve enough space identArray
950		identArray.reserve(getNAtoms());
#	Line 927 | Line 957 | namespace oopse {
957
958		//fill molMembershipArray
959		//molMembershipArray is filled by SimCreator
960	<	std::vector<int> molMembershipArray(nGlobalAtoms_);
960	>	vector<int> molMembershipArray(nGlobalAtoms_);
961		for (int i = 0; i < nGlobalAtoms_; i++) {
962		molMembershipArray[i] = globalMolMembership_[i] + 1;
963		}
964
965		//setup fortran simulation
966	<	int nGlobalExcludes = 0;
967	<	int* globalExcludes = NULL;
968	<	int* excludeList = exclude_.getExcludeList();
966	>
967	>	nExclude = excludedInteractions_.getSize();
968	>	nOneTwo = oneTwoInteractions_.getSize();
969	>	nOneThree = oneThreeInteractions_.getSize();
970	>	nOneFour = oneFourInteractions_.getSize();
971	>
972	>	int* excludeList = excludedInteractions_.getPairList();
973	>	int* oneTwoList = oneTwoInteractions_.getPairList();
974	>	int* oneThreeList = oneThreeInteractions_.getPairList();
975	>	int* oneFourList = oneFourInteractions_.getPairList();
976	>
977		setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0],
978	<	&nExclude, excludeList , &nGlobalExcludes, globalExcludes,
978	>	&nExclude, excludeList,
979	>	&nOneTwo, oneTwoList,
980	>	&nOneThree, oneThreeList,
981	>	&nOneFour, oneFourList,
982		&molMembershipArray[0], &mfact[0], &nCutoffGroups_,
983		&fortranGlobalGroupMembership[0], &isError);
984
#	Line 946 | Line 987 | namespace oopse {
987		sprintf( painCave.errMsg,
988		"There was an error setting the simulation information in fortran.\n" );
989		painCave.isFatal = 1;
990	<	painCave.severity = OOPSE_ERROR;
990	>	painCave.severity = OPENMD_ERROR;
991		simError();
992		}
993
#	Line 969 | Line 1010 | namespace oopse {
1010		void SimInfo::setupFortranParallel() {
1011		#ifdef IS_MPI
1012		//SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
1013	<	std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
1014	<	std::vector<int> localToGlobalCutoffGroupIndex;
1013	>	vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
1014	>	vector<int> localToGlobalCutoffGroupIndex;
1015		SimInfo::MoleculeIterator mi;
1016		Molecule::AtomIterator ai;
1017		Molecule::CutoffGroupIterator ci;
#	Line 1022 | Line 1063 | namespace oopse {
1063		#endif
1064		}
1065
1025	–	void SimInfo::setupCutoff() {
1026	–
1027	–	ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
1066
1029	–	// Check the cutoff policy
1030	–	int cp =  TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
1031	–
1032	–	// Set LJ shifting bools to false
1033	–	ljsp_ = false;
1034	–	ljsf_ = false;
1035	–
1036	–	std::string myPolicy;
1037	–	if (forceFieldOptions_.haveCutoffPolicy()){
1038	–	myPolicy = forceFieldOptions_.getCutoffPolicy();
1039	–	}else if (simParams_->haveCutoffPolicy()) {
1040	–	myPolicy = simParams_->getCutoffPolicy();
1041	–	}
1042	–
1043	–	if (!myPolicy.empty()){
1044	–	toUpper(myPolicy);
1045	–	if (myPolicy == "MIX") {
1046	–	cp = MIX_CUTOFF_POLICY;
1047	–	} else {
1048	–	if (myPolicy == "MAX") {
1049	–	cp = MAX_CUTOFF_POLICY;
1050	–	} else {
1051	–	if (myPolicy == "TRADITIONAL") {
1052	–	cp = TRADITIONAL_CUTOFF_POLICY;
1053	–	} else {
1054	–	// throw error
1055	–	sprintf( painCave.errMsg,
1056	–	"SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() );
1057	–	painCave.isFatal = 1;
1058	–	simError();
1059	–	}
1060	–	}
1061	–	}
1062	–	}
1063	–	notifyFortranCutoffPolicy(&cp);
1064	–
1065	–	// Check the Skin Thickness for neighborlists
1066	–	RealType skin;
1067	–	if (simParams_->haveSkinThickness()) {
1068	–	skin = simParams_->getSkinThickness();
1069	–	notifyFortranSkinThickness(&skin);
1070	–	}
1071	–
1072	–	// Check if the cutoff was set explicitly:
1073	–	if (simParams_->haveCutoffRadius()) {
1074	–	rcut_ = simParams_->getCutoffRadius();
1075	–	if (simParams_->haveSwitchingRadius()) {
1076	–	rsw_  = simParams_->getSwitchingRadius();
1077	–	} else {
1078	–	if (fInfo_.SIM_uses_Charges |
1079	–	fInfo_.SIM_uses_Dipoles |
1080	–	fInfo_.SIM_uses_RF) {
1081	–
1082	–	rsw_ = 0.85 * rcut_;
1083	–	sprintf(painCave.errMsg,
1084	–	"SimCreator Warning: No value was set for the switchingRadius.\n"
1085	–	"\tOOPSE will use a default value of 85 percent of the cutoffRadius.\n"
1086	–	"\tswitchingRadius = %f. for this simulation\n", rsw_);
1087	–	painCave.isFatal = 0;
1088	–	simError();
1089	–	} else {
1090	–	rsw_ = rcut_;
1091	–	sprintf(painCave.errMsg,
1092	–	"SimCreator Warning: No value was set for the switchingRadius.\n"
1093	–	"\tOOPSE will use the same value as the cutoffRadius.\n"
1094	–	"\tswitchingRadius = %f. for this simulation\n", rsw_);
1095	–	painCave.isFatal = 0;
1096	–	simError();
1097	–	}
1098	–	}
1099	–
1100	–	if (simParams_->haveElectrostaticSummationMethod()) {
1101	–	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1102	–	toUpper(myMethod);
1103	–
1104	–	if (myMethod == "SHIFTED_POTENTIAL") {
1105	–	ljsp_ = true;
1106	–	} else if (myMethod == "SHIFTED_FORCE") {
1107	–	ljsf_ = true;
1108	–	}
1109	–	}
1110	–	notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1111	–
1112	–	} else {
1113	–
1114	–	// For electrostatic atoms, we'll assume a large safe value:
1115	–	if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
1116	–	sprintf(painCave.errMsg,
1117	–	"SimCreator Warning: No value was set for the cutoffRadius.\n"
1118	–	"\tOOPSE will use a default value of 15.0 angstroms"
1119	–	"\tfor the cutoffRadius.\n");
1120	–	painCave.isFatal = 0;
1121	–	simError();
1122	–	rcut_ = 15.0;
1123	–
1124	–	if (simParams_->haveElectrostaticSummationMethod()) {
1125	–	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1126	–	toUpper(myMethod);
1127	–
1128	–	// For the time being, we're tethering the LJ shifted behavior to the
1129	–	// electrostaticSummationMethod keyword options
1130	–	if (myMethod == "SHIFTED_POTENTIAL") {
1131	–	ljsp_ = true;
1132	–	} else if (myMethod == "SHIFTED_FORCE") {
1133	–	ljsf_ = true;
1134	–	}
1135	–	if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1136	–	if (simParams_->haveSwitchingRadius()){
1137	–	sprintf(painCave.errMsg,
1138	–	"SimInfo Warning: A value was set for the switchingRadius\n"
1139	–	"\teven though the electrostaticSummationMethod was\n"
1140	–	"\tset to %s\n", myMethod.c_str());
1141	–	painCave.isFatal = 1;
1142	–	simError();
1143	–	}
1144	–	}
1145	–	}
1146	–
1147	–	if (simParams_->haveSwitchingRadius()){
1148	–	rsw_ = simParams_->getSwitchingRadius();
1149	–	} else {
1150	–	sprintf(painCave.errMsg,
1151	–	"SimCreator Warning: No value was set for switchingRadius.\n"
1152	–	"\tOOPSE will use a default value of\n"
1153	–	"\t0.85 * cutoffRadius for the switchingRadius\n");
1154	–	painCave.isFatal = 0;
1155	–	simError();
1156	–	rsw_ = 0.85 * rcut_;
1157	–	}
1158	–
1159	–	notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1160	–
1161	–	} else {
1162	–	// We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1163	–	// We'll punt and let fortran figure out the cutoffs later.
1164	–
1165	–	notifyFortranYouAreOnYourOwn();
1166	–
1167	–	}
1168	–	}
1169	–	}
1170	–
1171	–	void SimInfo::setupElectrostaticSummationMethod( int isError ) {
1172	–
1173	–	int errorOut;
1174	–	int esm =  NONE;
1175	–	int sm = UNDAMPED;
1176	–	RealType alphaVal;
1177	–	RealType dielectric;
1178	–
1179	–	errorOut = isError;
1180	–
1181	–	if (simParams_->haveElectrostaticSummationMethod()) {
1182	–	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1183	–	toUpper(myMethod);
1184	–	if (myMethod == "NONE") {
1185	–	esm = NONE;
1186	–	} else {
1187	–	if (myMethod == "SWITCHING_FUNCTION") {
1188	–	esm = SWITCHING_FUNCTION;
1189	–	} else {
1190	–	if (myMethod == "SHIFTED_POTENTIAL") {
1191	–	esm = SHIFTED_POTENTIAL;
1192	–	} else {
1193	–	if (myMethod == "SHIFTED_FORCE") {
1194	–	esm = SHIFTED_FORCE;
1195	–	} else {
1196	–	if (myMethod == "REACTION_FIELD") {
1197	–	esm = REACTION_FIELD;
1198	–	dielectric = simParams_->getDielectric();
1199	–	if (!simParams_->haveDielectric()) {
1200	–	// throw warning
1201	–	sprintf( painCave.errMsg,
1202	–	"SimInfo warning: dielectric was not specified in the input file\n\tfor the reaction field correction method.\n"
1203	–	"\tA default value of %f will be used for the dielectric.\n", dielectric);
1204	–	painCave.isFatal = 0;
1205	–	simError();
1206	–	}
1207	–	} else {
1208	–	// throw error
1209	–	sprintf( painCave.errMsg,
1210	–	"SimInfo error: Unknown electrostaticSummationMethod.\n"
1211	–	"\t(Input file specified %s .)\n"
1212	–	"\telectrostaticSummationMethod must be one of: \"none\",\n"
1213	–	"\t\"shifted_potential\", \"shifted_force\", or \n"
1214	–	"\t\"reaction_field\".\n", myMethod.c_str() );
1215	–	painCave.isFatal = 1;
1216	–	simError();
1217	–	}
1218	–	}
1219	–	}
1220	–	}
1221	–	}
1222	–	}
1223	–
1224	–	if (simParams_->haveElectrostaticScreeningMethod()) {
1225	–	std::string myScreen = simParams_->getElectrostaticScreeningMethod();
1226	–	toUpper(myScreen);
1227	–	if (myScreen == "UNDAMPED") {
1228	–	sm = UNDAMPED;
1229	–	} else {
1230	–	if (myScreen == "DAMPED") {
1231	–	sm = DAMPED;
1232	–	if (!simParams_->haveDampingAlpha()) {
1233	–	// first set a cutoff dependent alpha value
1234	–	// we assume alpha depends linearly with rcut from 0 to 20.5 ang
1235	–	alphaVal = 0.5125 - rcut_* 0.025;
1236	–	// for values rcut > 20.5, alpha is zero
1237	–	if (alphaVal < 0) alphaVal = 0;
1238	–
1239	–	// throw warning
1240	–	sprintf( painCave.errMsg,
1241	–	"SimInfo warning: dampingAlpha was not specified in the input file.\n"
1242	–	"\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_);
1243	–	painCave.isFatal = 0;
1244	–	simError();
1245	–	} else {
1246	–	alphaVal = simParams_->getDampingAlpha();
1247	–	}
1248	–
1249	–	} else {
1250	–	// throw error
1251	–	sprintf( painCave.errMsg,
1252	–	"SimInfo error: Unknown electrostaticScreeningMethod.\n"
1253	–	"\t(Input file specified %s .)\n"
1254	–	"\telectrostaticScreeningMethod must be one of: \"undamped\"\n"
1255	–	"or \"damped\".\n", myScreen.c_str() );
1256	–	painCave.isFatal = 1;
1257	–	simError();
1258	–	}
1259	–	}
1260	–	}
1261	–
1262	–	// let's pass some summation method variables to fortran
1263	–	setElectrostaticSummationMethod( &esm );
1264	–	setFortranElectrostaticMethod( &esm );
1265	–	setScreeningMethod( &sm );
1266	–	setDampingAlpha( &alphaVal );
1267	–	setReactionFieldDielectric( &dielectric );
1268	–	initFortranFF( &errorOut );
1269	–	}
1270	–
1067		void SimInfo::setupSwitchingFunction() {
1272	–	int ft = CUBIC;
1068
1274	–	if (simParams_->haveSwitchingFunctionType()) {
1275	–	std::string funcType = simParams_->getSwitchingFunctionType();
1276	–	toUpper(funcType);
1277	–	if (funcType == "CUBIC") {
1278	–	ft = CUBIC;
1279	–	} else {
1280	–	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
1281	–	ft = FIFTH_ORDER_POLY;
1282	–	} else {
1283	–	// throw error
1284	–	sprintf( painCave.errMsg,
1285	–	"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() );
1286	–	painCave.isFatal = 1;
1287	–	simError();
1288	–	}
1289	–	}
1290	–	}
1291	–
1292	–	// send switching function notification to switcheroo
1293	–	setFunctionType(&ft);
1294	–
1069		}
1070
1071		void SimInfo::setupAccumulateBoxDipole() {
#	Line 1299 | Line 1073 | namespace oopse {
1073		// we only call setAccumulateBoxDipole if the accumulateBoxDipole parameter is true
1074		if ( simParams_->haveAccumulateBoxDipole() )
1075		if ( simParams_->getAccumulateBoxDipole() ) {
1302	–	setAccumulateBoxDipole();
1076		calcBoxDipole_ = true;
1077		}
1078
#	Line 1309 | Line 1082 | namespace oopse {
1082		properties_.addProperty(genData);
1083		}
1084
1085	<	void SimInfo::removeProperty(const std::string& propName) {
1085	>	void SimInfo::removeProperty(const string& propName) {
1086		properties_.removeProperty(propName);
1087		}
1088
#	Line 1317 | Line 1090 | namespace oopse {
1090		properties_.clearProperties();
1091		}
1092
1093	<	std::vector<std::string> SimInfo::getPropertyNames() {
1093	>	vector<string> SimInfo::getPropertyNames() {
1094		return properties_.getPropertyNames();
1095		}
1096
1097	<	std::vector<GenericData*> SimInfo::getProperties() {
1097	>	vector<GenericData*> SimInfo::getProperties() {
1098		return properties_.getProperties();
1099		}
1100
1101	<	GenericData* SimInfo::getPropertyByName(const std::string& propName) {
1101	>	GenericData* SimInfo::getPropertyByName(const string& propName) {
1102		return properties_.getPropertyByName(propName);
1103		}
1104
#	Line 1408 | Line 1181 | namespace oopse {
1181
1182		}
1183
1184	<	std::ostream& operator <<(std::ostream& o, SimInfo& info) {
1184	>	ostream& operator <<(ostream& o, SimInfo& info) {
1185
1186		return o;
1187		}
#	Line 1451 | Line 1224 | namespace oopse {
1224
1225
1226		[  Ixx -Ixy  -Ixz ]
1227	<	J =| -Iyx  Iyy  -Iyz |
1227	>	J =| -Iyx  Iyy  -Iyz |
1228		[ -Izx -Iyz   Izz ]
1229		*/
1230
#	Line 1558 | Line 1331 | namespace oopse {
1331		return IOIndexToIntegrableObject.at(index);
1332		}
1333
1334	<	void SimInfo::setIOIndexToIntegrableObject(const std::vector<StuntDouble*>& v) {
1334	>	void SimInfo::setIOIndexToIntegrableObject(const vector<StuntDouble*>& v) {
1335		IOIndexToIntegrableObject= v;
1336		}
1337
#	Line 1600 | Line 1373 | namespace oopse {
1373		return;
1374		}
1375		/*
1376	<	void SimInfo::setStuntDoubleFromGlobalIndex(std::vector<StuntDouble*> v) {
1376	>	void SimInfo::setStuntDoubleFromGlobalIndex(vector<StuntDouble*> v) {
1377		assert( v.size() == nAtoms_ + nRigidBodies_);
1378		sdByGlobalIndex_ = v;
1379		}
#	Line 1610 | Line 1383 | namespace oopse {
1383		return sdByGlobalIndex_.at(index);
1384		}
1385		*/
1386	<	}//end namespace oopse
1386	>	int SimInfo::getNGlobalConstraints() {
1387	>	int nGlobalConstraints;
1388	>	#ifdef IS_MPI
1389	>	MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
1390	>	MPI_COMM_WORLD);
1391	>	#else
1392	>	nGlobalConstraints =  nConstraints_;
1393	>	#endif
1394	>	return nGlobalConstraints;
1395	>	}
1396
1397	+	}//end namespace OpenMD
1398	+

Comparing:
trunk/src/brains/SimInfo.cpp (property svn:keywords), Revision 1277 by gezelter, Mon Jul 14 12:35:58 2008 UTC vs.
branches/development/src/brains/SimInfo.cpp (property svn:keywords), Revision 1530 by gezelter, Tue Dec 28 21:47:55 2010 UTC

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