[ViewVC] Diff of: OpenMD/trunk/src/brains/SimInfo.cpp

Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 586 by gezelter, Wed Sep 7 20:46:46 2005 UTC vs.
Revision 1078 by gezelter, Wed Oct 18 21:58:48 2006 UTC

#	Line 48 \| Line 48
48
49		#include <algorithm>
50		#include <set>
51	+	#include <map>
52
53		#include "brains/SimInfo.hpp"
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"
61		#include "UseTheForce/doForces_interface.h"
62	<	#include "UseTheForce/notifyCutoffs_interface.h"
62	>	#include "UseTheForce/DarkSide/electrostatic_interface.h"
63	>	#include "UseTheForce/DarkSide/switcheroo_interface.h"
64		#include "utils/MemoryUtils.hpp"
65		#include "utils/simError.h"
66		#include "selection/SelectionManager.hpp"
67	+	#include "io/ForceFieldOptions.hpp"
68	+	#include "UseTheForce/ForceField.hpp"
69
70		#ifdef IS_MPI
71		#include "UseTheForce/mpiComponentPlan.h"
#	Line 65 \| Line 73 \| namespace oopse {
73		#endif
74
75		namespace oopse {
76	+	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	<	SimInfo::SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
84	<	ForceField* ff, Globals* simParams) :
85	<	stamps_(stamps), forceField_(ff), simParams_(simParams),
86	<	ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
83	>	return result;
84	>	}
85	>
86	>	SimInfo::SimInfo(ForceField* ff, Globals* simParams) :
87	>	forceField_(ff), simParams_(simParams),
88	>	ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
89		nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
90		nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
91		nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0),
92		nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0),
93	<	sman_(NULL), fortranInitialized_(false) {
93	>	sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false) {
94
79	–
80	–	std::vector<std::pair<MoleculeStamp*, int> >::iterator i;
95		MoleculeStamp* molStamp;
96		int nMolWithSameStamp;
97		int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
98	<	int nGroups = 0; //total cutoff groups defined in meta-data file
98	>	int nGroups = 0; //total cutoff groups defined in meta-data file
99		CutoffGroupStamp* cgStamp;
100		RigidBodyStamp* rbStamp;
101		int nRigidAtoms = 0;
102	<
103	<	for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) {
104	<	molStamp = i->first;
105	<	nMolWithSameStamp = i->second;
102	>	std::vector<Component*> components = simParams->getComponents();
103	>
104	>	for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
105	>	molStamp = (*i)->getMoleculeStamp();
106	>	nMolWithSameStamp = (*i)->getNMol();
107
108		addMoleculeStamp(molStamp, nMolWithSameStamp);
109
110		//calculate atoms in molecules
111		nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
112
98	–
113		//calculate atoms in cutoff groups
114		int nAtomsInGroups = 0;
115		int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
116
117		for (int j=0; j < nCutoffGroupsInStamp; j++) {
118	<	cgStamp = molStamp->getCutoffGroup(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
#	Line 113 \| Line 128 \| namespace oopse {
128		int nRigidBodiesInStamp = molStamp->getNRigidBodies();
129
130		for (int j=0; j < nRigidBodiesInStamp; j++) {
131	<	rbStamp = molStamp->getRigidBody(j);
131	>	rbStamp = molStamp->getRigidBodyStamp(j);
132		nAtomsInRigidBodies += rbStamp->getNMembers();
133		}
134
#	Line 122 \| Line 137 \| namespace oopse {
137
138		}
139
140	<	//every free atom (atom does not belong to cutoff groups) is a cutoff group
141	<	//therefore the total number of cutoff groups in the system is equal to
142	<	//the total number of atoms minus number of atoms belong to cutoff group defined in meta-data
143	<	//file plus the number of cutoff groups defined in meta-data file
140	>	//every free atom (atom does not belong to cutoff groups) is a cutoff
141	>	//group therefore the total number of cutoff groups in the system is
142	>	//equal to the total number of atoms minus number of atoms belong to
143	>	//cutoff group defined in meta-data file plus the number of cutoff
144	>	//groups defined in meta-data file
145		nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
146
147	<	//every free atom (atom does not belong to rigid bodies) is an integrable object
148	<	//therefore the total number of integrable objects in the system is equal to
149	<	//the total number of atoms minus number of atoms belong to rigid body defined in meta-data
150	<	//file plus the number of rigid bodies defined in meta-data file
151	<	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms + nGlobalRigidBodies_;
152	<
147	>	//every free atom (atom does not belong to rigid bodies) is an
148	>	//integrable object therefore the total number of integrable objects
149	>	//in the system is equal to the total number of atoms minus number of
150	>	//atoms belong to rigid body defined in meta-data file plus the number
151	>	//of rigid bodies defined in meta-data file
152	>	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
153	>	+ nGlobalRigidBodies_;
154	>
155		nGlobalMols_ = molStampIds_.size();
156
157		#ifdef IS_MPI
#	Line 149 \| Line 167 \| namespace oopse {
167		}
168		molecules_.clear();
169
152	–	delete stamps_;
170		delete sman_;
171		delete simParams_;
172		delete forceField_;
#	Line 256 \| Line 273 \| namespace oopse {
273		}
274		}
275
276	<	}//end for (integrableObject)
277	<	}// end for (mol)
276	>	}
277	>	}
278
279		// n_constraints is local, so subtract them on each processor
280		ndf_local -= nConstraints_;
#	Line 274 \| Line 291 \| namespace oopse {
291
292		}
293
294	+	int SimInfo::getFdf() {
295	+	#ifdef IS_MPI
296	+	MPI_Allreduce(&fdf_local,&fdf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
297	+	#else
298	+	fdf_ = fdf_local;
299	+	#endif
300	+	return fdf_;
301	+	}
302	+
303		void SimInfo::calcNdfRaw() {
304		int ndfRaw_local;
305
#	Line 336 \| Line 362 \| namespace oopse {
362		int b;
363		int c;
364		int d;
365	+
366	+	std::map<int, std::set<int> > atomGroups;
367	+
368	+	Molecule::RigidBodyIterator rbIter;
369	+	RigidBody* rb;
370	+	Molecule::IntegrableObjectIterator ii;
371	+	StuntDouble* integrableObject;
372
373	+	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
374	+	integrableObject = mol->nextIntegrableObject(ii)) {
375	+
376	+	if (integrableObject->isRigidBody()) {
377	+	rb = static_cast<RigidBody*>(integrableObject);
378	+	std::vector<Atom*> atoms = rb->getAtoms();
379	+	std::set<int> rigidAtoms;
380	+	for (int i = 0; i < atoms.size(); ++i) {
381	+	rigidAtoms.insert(atoms[i]->getGlobalIndex());
382	+	}
383	+	for (int i = 0; i < atoms.size(); ++i) {
384	+	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
385	+	}
386	+	} else {
387	+	std::set<int> oneAtomSet;
388	+	oneAtomSet.insert(integrableObject->getGlobalIndex());
389	+	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
390	+	}
391	+	}
392	+
393	+
394	+
395		for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
396		a = bond->getAtomA()->getGlobalIndex();
397		b = bond->getAtomB()->getGlobalIndex();
#	Line 347 \| Line 402 \| namespace oopse {
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_.addPair(a, b);
410	<	exclude_.addPair(a, c);
411	<	exclude_.addPair(b, c);
409	>	exclude_.addPairs(rigidSetA, rigidSetB);
410	>	exclude_.addPairs(rigidSetA, rigidSetC);
411	>	exclude_.addPairs(rigidSetB, rigidSetC);
412	>
413	>	//exclude_.addPair(a, b);
414	>	//exclude_.addPair(a, c);
415	>	//exclude_.addPair(b, c);
416		}
417
418		for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
#	Line 358 \| Line 420 \| namespace oopse {
420		b = torsion->getAtomB()->getGlobalIndex();
421		c = torsion->getAtomC()->getGlobalIndex();
422		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
428	+	exclude_.addPairs(rigidSetA, rigidSetB);
429	+	exclude_.addPairs(rigidSetA, rigidSetC);
430	+	exclude_.addPairs(rigidSetA, rigidSetD);
431	+	exclude_.addPairs(rigidSetB, rigidSetC);
432	+	exclude_.addPairs(rigidSetB, rigidSetD);
433	+	exclude_.addPairs(rigidSetC, rigidSetD);
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);
448		exclude_.addPair(b, d);
449		exclude_.addPair(c, d);
450	+	*/
451		}
452
370	–	Molecule::RigidBodyIterator rbIter;
371	–	RigidBody* rb;
453		for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
454		std::vector<Atom*> atoms = rb->getAtoms();
455		for (int i = 0; i < atoms.size() -1 ; ++i) {
#	Line 393 \| Line 474 \| namespace oopse {
474		int b;
475		int c;
476		int d;
477	+
478	+	std::map<int, std::set<int> > atomGroups;
479	+
480	+	Molecule::RigidBodyIterator rbIter;
481	+	RigidBody* rb;
482	+	Molecule::IntegrableObjectIterator ii;
483	+	StuntDouble* integrableObject;
484
485	+	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
486	+	integrableObject = mol->nextIntegrableObject(ii)) {
487	+
488	+	if (integrableObject->isRigidBody()) {
489	+	rb = static_cast<RigidBody*>(integrableObject);
490	+	std::vector<Atom*> atoms = rb->getAtoms();
491	+	std::set<int> rigidAtoms;
492	+	for (int i = 0; i < atoms.size(); ++i) {
493	+	rigidAtoms.insert(atoms[i]->getGlobalIndex());
494	+	}
495	+	for (int i = 0; i < atoms.size(); ++i) {
496	+	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
497	+	}
498	+	} else {
499	+	std::set<int> oneAtomSet;
500	+	oneAtomSet.insert(integrableObject->getGlobalIndex());
501	+	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
502	+	}
503	+	}
504	+
505	+
506		for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
507		a = bond->getAtomA()->getGlobalIndex();
508		b = bond->getAtomB()->getGlobalIndex();
#	Line 405 \| Line 514 \| namespace oopse {
514		b = bend->getAtomB()->getGlobalIndex();
515		c = bend->getAtomC()->getGlobalIndex();
516
517	<	exclude_.removePair(a, b);
518	<	exclude_.removePair(a, c);
519	<	exclude_.removePair(b, c);
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);
524	>
525	>	//exclude_.removePair(a, b);
526	>	//exclude_.removePair(a, c);
527	>	//exclude_.removePair(b, c);
528		}
529
530		for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
#	Line 416 \| Line 533 \| namespace oopse {
533		c = torsion->getAtomC()->getGlobalIndex();
534		d = torsion->getAtomD()->getGlobalIndex();
535
536	+	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
537	+	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
538	+	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
539	+	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
540	+
541	+	exclude_.removePairs(rigidSetA, rigidSetB);
542	+	exclude_.removePairs(rigidSetA, rigidSetC);
543	+	exclude_.removePairs(rigidSetA, rigidSetD);
544	+	exclude_.removePairs(rigidSetB, rigidSetC);
545	+	exclude_.removePairs(rigidSetB, rigidSetD);
546	+	exclude_.removePairs(rigidSetC, rigidSetD);
547	+
548	+	/*
549	+	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());
555	+
556	+
557		exclude_.removePair(a, b);
558		exclude_.removePair(a, c);
559		exclude_.removePair(a, d);
560		exclude_.removePair(b, c);
561		exclude_.removePair(b, d);
562		exclude_.removePair(c, d);
563	+	*/
564		}
565
427	–	Molecule::RigidBodyIterator rbIter;
428	–	RigidBody* rb;
566		for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
567		std::vector<Atom*> atoms = rb->getAtoms();
568		for (int i = 0; i < atoms.size() -1 ; ++i) {
#	Line 463 \| Line 600 \| namespace oopse {
600		//setup fortran force field
601		/** @deprecate */
602		int isError = 0;
603	<	initFortranFF( &fInfo_.SIM_uses_RF, &fInfo_.SIM_uses_UW,
604	<	&fInfo_.SIM_uses_DW, &isError );
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		}
474	–
475	–
476	–	setupCutoff();
616
617		calcNdf();
618		calcNdfRaw();
#	Line 508 \| Line 647 \| namespace oopse {
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;
#	Line 519 \| Line 659 \| namespace oopse {
659		int useDirectionalAtom = 0;
660		int useElectrostatics = 0;
661		//usePBC and useRF are from simParams
662	<	int usePBC = simParams_->getPBC();
663	<	int useRF = simParams_->getUseRF();
664	<	int useUW = simParams_->getUseUndampedWolf();
665	<	int useDW = simParams_->getUseDampedWolf();
662	>	int usePBC = simParams_->getUsePeriodicBoundaryConditions();
663	>	int useRF;
664	>	int useSF;
665	>	int useSP;
666	>	int useBoxDipole;
667	>	std::string myMethod;
668
669	+	// set the useRF logical
670	+	useRF = 0;
671	+	useSF = 0;
672	+	useSP = 0;
673	+
674	+
675	+	if (simParams_->haveElectrostaticSummationMethod()) {
676	+	std::string myMethod = simParams_->getElectrostaticSummationMethod();
677	+	toUpper(myMethod);
678	+	if (myMethod == "REACTION_FIELD"){
679	+	useRF = 1;
680	+	} else if (myMethod == "SHIFTED_FORCE"){
681	+	useSF = 1;
682	+	} else if (myMethod == "SHIFTED_POTENTIAL"){
683	+	useSP = 1;
684	+	}
685	+	}
686	+
687	+	if (simParams_->haveAccumulateBoxDipole())
688	+	if (simParams_->getAccumulateBoxDipole())
689	+	useBoxDipole = 1;
690	+
691		//loop over all of the atom types
692		for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
693		useLennardJones \|= (*i)->isLennardJones();
694		useElectrostatic \|= (*i)->isElectrostatic();
695		useEAM \|= (*i)->isEAM();
696	+	useSC \|= (*i)->isSC();
697		useCharge \|= (*i)->isCharge();
698		useDirectional \|= (*i)->isDirectional();
699		useDipole \|= (*i)->isDipole();
#	Line 579 \| Line 744 \| namespace oopse {
744		temp = useEAM;
745		MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
746
747	+	temp = useSC;
748	+	MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
749	+
750		temp = useShape;
751		MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
752
#	Line 588 \| Line 756 \| namespace oopse {
756		temp = useRF;
757		MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
758
759	<	temp = useUW;
760	<	MPI_Allreduce(&temp, &useUW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
759	>	temp = useSF;
760	>	MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
761
762	<	temp = useDW;
763	<	MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
764	<
762	>	temp = useSP;
763	>	MPI_Allreduce(&temp, &useSP, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
764	>
765	>	temp = useBoxDipole;
766	>	MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
767	>
768		#endif
769
770		fInfo_.SIM_uses_PBC = usePBC;
#	Line 606 \| Line 777 \| namespace oopse {
777		fInfo_.SIM_uses_StickyPower = useStickyPower;
778		fInfo_.SIM_uses_GayBerne = useGayBerne;
779		fInfo_.SIM_uses_EAM = useEAM;
780	+	fInfo_.SIM_uses_SC = useSC;
781		fInfo_.SIM_uses_Shapes = useShape;
782		fInfo_.SIM_uses_FLARB = useFLARB;
783		fInfo_.SIM_uses_RF = useRF;
784	<	fInfo_.SIM_uses_UW = useUW;
785	<	fInfo_.SIM_uses_DW = useDW;
786	<
615	<	if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) {
616	<
617	<	if (simParams_->haveDielectric()) {
618	<	fInfo_.dielect = simParams_->getDielectric();
619	<	} else {
620	<	sprintf(painCave.errMsg,
621	<	"SimSetup Error: No Dielectric constant was set.\n"
622	<	"\tYou are trying to use Reaction Field without"
623	<	"\tsetting a dielectric constant!\n");
624	<	painCave.isFatal = 1;
625	<	simError();
626	<	}
627	<
628	<	} else {
629	<	fInfo_.dielect = 0.0;
630	<	}
631	<
784	>	fInfo_.SIM_uses_SF = useSF;
785	>	fInfo_.SIM_uses_SP = useSP;
786	>	fInfo_.SIM_uses_BoxDipole = useBoxDipole;
787		}
788
789		void SimInfo::setupFortranSim() {
#	Line 645 \| Line 800 \| namespace oopse {
800		}
801
802		//calculate mass ratio of cutoff group
803	<	std::vector<double> mfact;
803	>	std::vector<RealType> mfact;
804		SimInfo::MoleculeIterator mi;
805		Molecule* mol;
806		Molecule::CutoffGroupIterator ci;
807		CutoffGroup* cg;
808		Molecule::AtomIterator ai;
809		Atom* atom;
810	<	double totalMass;
810	>	RealType totalMass;
811
812		//to avoid memory reallocation, reserve enough space for mfact
813		mfact.reserve(getNCutoffGroups());
#	Line 662 \| Line 817 \| namespace oopse {
817
818		totalMass = cg->getMass();
819		for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
820	<	mfact.push_back(atom->getMass()/totalMass);
820	>	// Check for massless groups - set mfact to 1 if true
821	>	if (totalMass != 0)
822	>	mfact.push_back(atom->getMass()/totalMass);
823	>	else
824	>	mfact.push_back( 1.0 );
825		}
826
827		}
#	Line 771 \| Line 930 \| namespace oopse {
930
931		#endif
932
933	<	double SimInfo::calcMaxCutoffRadius() {
933	>	void SimInfo::setupCutoff() {
934	>
935	>	ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
936
937	+	// Check the cutoff policy
938	+	int cp = TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
939
940	<	std::set<AtomType*> atomTypes;
941	<	std::set<AtomType*>::iterator i;
942	<	std::vector<double> cutoffRadius;
943	<
944	<	//get the unique atom types
782	<	atomTypes = getUniqueAtomTypes();
783	<
784	<	//query the max cutoff radius among these atom types
785	<	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
786	<	cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i));
940	>	std::string myPolicy;
941	>	if (forceFieldOptions_.haveCutoffPolicy()){
942	>	myPolicy = forceFieldOptions_.getCutoffPolicy();
943	>	}else if (simParams_->haveCutoffPolicy()) {
944	>	myPolicy = simParams_->getCutoffPolicy();
945		}
946
947	<	double maxCutoffRadius = *(std::max_element(cutoffRadius.begin(), cutoffRadius.end()));
948	<	#ifdef IS_MPI
791	<	//pick the max cutoff radius among the processors
792	<	#endif
793	<
794	<	return maxCutoffRadius;
795	<	}
796	<
797	<	void SimInfo::getCutoff(double& rcut, double& rsw) {
798	<
799	<	if (fInfo_.SIM_uses_Charges \| fInfo_.SIM_uses_Dipoles \| fInfo_.SIM_uses_RF) {
800	<
801	<	if (!simParams_->haveRcut()){
802	<	sprintf(painCave.errMsg,
803	<	"SimCreator Warning: No value was set for the cutoffRadius.\n"
804	<	"\tOOPSE will use a default value of 15.0 angstroms"
805	<	"\tfor the cutoffRadius.\n");
806	<	painCave.isFatal = 0;
807	<	simError();
808	<	rcut = 15.0;
809	<	} else{
810	<	rcut = simParams_->getRcut();
811	<	}
812	<
813	<	if (!simParams_->haveRsw()){
814	<	sprintf(painCave.errMsg,
815	<	"SimCreator Warning: No value was set for switchingRadius.\n"
816	<	"\tOOPSE will use a default value of\n"
817	<	"\t0.95 * cutoffRadius for the switchingRadius\n");
818	<	painCave.isFatal = 0;
819	<	simError();
820	<	rsw = 0.95 * rcut;
821	<	} else{
822	<	rsw = simParams_->getRsw();
823	<	}
824	<
825	<	} else {
826	<	// if charge, dipole or reaction field is not used and the cutofff radius is not specified in
827	<	//meta-data file, the maximum cutoff radius calculated from forcefiled will be used
828	<
829	<	if (simParams_->haveRcut()) {
830	<	rcut = simParams_->getRcut();
831	<	} else {
832	<	//set cutoff radius to the maximum cutoff radius based on atom types in the whole system
833	<	rcut = calcMaxCutoffRadius();
834	<	}
835	<
836	<	if (simParams_->haveRsw()) {
837	<	rsw = simParams_->getRsw();
838	<	} else {
839	<	rsw = rcut;
840	<	}
841	<
842	<	}
843	<	}
844	<
845	<	void SimInfo::setupCutoff() {
846	<	getCutoff(rcut_, rsw_);
847	<	double rnblist = rcut_ + 1; // skin of neighbor list
848	<
849	<	//Pass these cutoff radius etc. to fortran. This function should be called once and only once
850	<
851	<	int cp = TRADITIONAL_CUTOFF_POLICY;
852	<	if (simParams_->haveCutoffPolicy()) {
853	<	std::string myPolicy = simParams_->getCutoffPolicy();
947	>	if (!myPolicy.empty()){
948	>	toUpper(myPolicy);
949		if (myPolicy == "MIX") {
950		cp = MIX_CUTOFF_POLICY;
951		} else {
#	Line 868 \| Line 963 \| namespace oopse {
963		}
964		}
965		}
966	+	}
967	+	notifyFortranCutoffPolicy(&cp);
968	+
969	+	// Check the Skin Thickness for neighborlists
970	+	RealType skin;
971	+	if (simParams_->haveSkinThickness()) {
972	+	skin = simParams_->getSkinThickness();
973	+	notifyFortranSkinThickness(&skin);
974	+	}
975	+
976	+	// Check if the cutoff was set explicitly:
977	+	if (simParams_->haveCutoffRadius()) {
978	+	rcut_ = simParams_->getCutoffRadius();
979	+	if (simParams_->haveSwitchingRadius()) {
980	+	rsw_ = simParams_->getSwitchingRadius();
981	+	} else {
982	+	if (fInfo_.SIM_uses_Charges \|
983	+	fInfo_.SIM_uses_Dipoles \|
984	+	fInfo_.SIM_uses_RF) {
985	+
986	+	rsw_ = 0.85 * rcut_;
987	+	sprintf(painCave.errMsg,
988	+	"SimCreator Warning: No value was set for the switchingRadius.\n"
989	+	"\tOOPSE will use a default value of 85 percent of the cutoffRadius.\n"
990	+	"\tswitchingRadius = %f. for this simulation\n", rsw_);
991	+	painCave.isFatal = 0;
992	+	simError();
993	+	} else {
994	+	rsw_ = rcut_;
995	+	sprintf(painCave.errMsg,
996	+	"SimCreator Warning: No value was set for the switchingRadius.\n"
997	+	"\tOOPSE will use the same value as the cutoffRadius.\n"
998	+	"\tswitchingRadius = %f. for this simulation\n", rsw_);
999	+	painCave.isFatal = 0;
1000	+	simError();
1001	+	}
1002	+	}
1003	+
1004	+	notifyFortranCutoffs(&rcut_, &rsw_);
1005	+
1006	+	} else {
1007	+
1008	+	// For electrostatic atoms, we'll assume a large safe value:
1009	+	if (fInfo_.SIM_uses_Charges \| fInfo_.SIM_uses_Dipoles \| fInfo_.SIM_uses_RF) {
1010	+	sprintf(painCave.errMsg,
1011	+	"SimCreator Warning: No value was set for the cutoffRadius.\n"
1012	+	"\tOOPSE will use a default value of 15.0 angstroms"
1013	+	"\tfor the cutoffRadius.\n");
1014	+	painCave.isFatal = 0;
1015	+	simError();
1016	+	rcut_ = 15.0;
1017	+
1018	+	if (simParams_->haveElectrostaticSummationMethod()) {
1019	+	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1020	+	toUpper(myMethod);
1021	+	if (myMethod == "SHIFTED_POTENTIAL" \|\| myMethod == "SHIFTED_FORCE") {
1022	+	if (simParams_->haveSwitchingRadius()){
1023	+	sprintf(painCave.errMsg,
1024	+	"SimInfo Warning: A value was set for the switchingRadius\n"
1025	+	"\teven though the electrostaticSummationMethod was\n"
1026	+	"\tset to %s\n", myMethod.c_str());
1027	+	painCave.isFatal = 1;
1028	+	simError();
1029	+	}
1030	+	}
1031	+	}
1032	+
1033	+	if (simParams_->haveSwitchingRadius()){
1034	+	rsw_ = simParams_->getSwitchingRadius();
1035	+	} else {
1036	+	sprintf(painCave.errMsg,
1037	+	"SimCreator Warning: No value was set for switchingRadius.\n"
1038	+	"\tOOPSE will use a default value of\n"
1039	+	"\t0.85 * cutoffRadius for the switchingRadius\n");
1040	+	painCave.isFatal = 0;
1041	+	simError();
1042	+	rsw_ = 0.85 * rcut_;
1043	+	}
1044	+	notifyFortranCutoffs(&rcut_, &rsw_);
1045	+	} else {
1046	+	// We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1047	+	// We'll punt and let fortran figure out the cutoffs later.
1048	+
1049	+	notifyFortranYouAreOnYourOwn();
1050	+
1051	+	}
1052		}
1053	<	notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
1053	>	}
1054	>
1055	>	void SimInfo::setupElectrostaticSummationMethod( int isError ) {
1056	>
1057	>	int errorOut;
1058	>	int esm = NONE;
1059	>	int sm = UNDAMPED;
1060	>	RealType alphaVal;
1061	>	RealType dielectric;
1062	>
1063	>	errorOut = isError;
1064	>
1065	>	if (simParams_->haveElectrostaticSummationMethod()) {
1066	>	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1067	>	toUpper(myMethod);
1068	>	if (myMethod == "NONE") {
1069	>	esm = NONE;
1070	>	} else {
1071	>	if (myMethod == "SWITCHING_FUNCTION") {
1072	>	esm = SWITCHING_FUNCTION;
1073	>	} else {
1074	>	if (myMethod == "SHIFTED_POTENTIAL") {
1075	>	esm = SHIFTED_POTENTIAL;
1076	>	} else {
1077	>	if (myMethod == "SHIFTED_FORCE") {
1078	>	esm = SHIFTED_FORCE;
1079	>	} else {
1080	>	if (myMethod == "REACTION_FIELD") {
1081	>	esm = REACTION_FIELD;
1082	>	dielectric = simParams_->getDielectric();
1083	>	if (!simParams_->haveDielectric()) {
1084	>	// throw warning
1085	>	sprintf( painCave.errMsg,
1086	>	"SimInfo warning: dielectric was not specified in the input file\n\tfor the reaction field correction method.\n"
1087	>	"\tA default value of %f will be used for the dielectric.\n", dielectric);
1088	>	painCave.isFatal = 0;
1089	>	simError();
1090	>	}
1091	>	} else {
1092	>	// throw error
1093	>	sprintf( painCave.errMsg,
1094	>	"SimInfo error: Unknown electrostaticSummationMethod.\n"
1095	>	"\t(Input file specified %s .)\n"
1096	>	"\telectrostaticSummationMethod must be one of: \"none\",\n"
1097	>	"\t\"shifted_potential\", \"shifted_force\", or \n"
1098	>	"\t\"reaction_field\".\n", myMethod.c_str() );
1099	>	painCave.isFatal = 1;
1100	>	simError();
1101	>	}
1102	>	}
1103	>	}
1104	>	}
1105	>	}
1106	>	}
1107	>
1108	>	if (simParams_->haveElectrostaticScreeningMethod()) {
1109	>	std::string myScreen = simParams_->getElectrostaticScreeningMethod();
1110	>	toUpper(myScreen);
1111	>	if (myScreen == "UNDAMPED") {
1112	>	sm = UNDAMPED;
1113	>	} else {
1114	>	if (myScreen == "DAMPED") {
1115	>	sm = DAMPED;
1116	>	if (!simParams_->haveDampingAlpha()) {
1117	>	// first set a cutoff dependent alpha value
1118	>	// we assume alpha depends linearly with rcut from 0 to 20.5 ang
1119	>	alphaVal = 0.5125 - rcut_* 0.025;
1120	>	// for values rcut > 20.5, alpha is zero
1121	>	if (alphaVal < 0) alphaVal = 0;
1122	>
1123	>	// throw warning
1124	>	sprintf( painCave.errMsg,
1125	>	"SimInfo warning: dampingAlpha was not specified in the input file.\n"
1126	>	"\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_);
1127	>	painCave.isFatal = 0;
1128	>	simError();
1129	>	}
1130	>	} else {
1131	>	// throw error
1132	>	sprintf( painCave.errMsg,
1133	>	"SimInfo error: Unknown electrostaticScreeningMethod.\n"
1134	>	"\t(Input file specified %s .)\n"
1135	>	"\telectrostaticScreeningMethod must be one of: \"undamped\"\n"
1136	>	"or \"damped\".\n", myScreen.c_str() );
1137	>	painCave.isFatal = 1;
1138	>	simError();
1139	>	}
1140	>	}
1141	>	}
1142	>
1143	>	// let's pass some summation method variables to fortran
1144	>	setElectrostaticSummationMethod( &esm );
1145	>	setFortranElectrostaticMethod( &esm );
1146	>	setScreeningMethod( &sm );
1147	>	setDampingAlpha( &alphaVal );
1148	>	setReactionFieldDielectric( &dielectric );
1149	>	initFortranFF( &errorOut );
1150		}
1151
1152	+	void SimInfo::setupSwitchingFunction() {
1153	+	int ft = CUBIC;
1154	+
1155	+	if (simParams_->haveSwitchingFunctionType()) {
1156	+	std::string funcType = simParams_->getSwitchingFunctionType();
1157	+	toUpper(funcType);
1158	+	if (funcType == "CUBIC") {
1159	+	ft = CUBIC;
1160	+	} else {
1161	+	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
1162	+	ft = FIFTH_ORDER_POLY;
1163	+	} else {
1164	+	// throw error
1165	+	sprintf( painCave.errMsg,
1166	+	"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() );
1167	+	painCave.isFatal = 1;
1168	+	simError();
1169	+	}
1170	+	}
1171	+	}
1172	+
1173	+	// send switching function notification to switcheroo
1174	+	setFunctionType(&ft);
1175	+
1176	+	}
1177	+
1178	+	void SimInfo::setupAccumulateBoxDipole() {
1179	+
1180	+	// we only call setAccumulateBoxDipole if the accumulateBoxDipole parameter is true
1181	+	if ( simParams_->haveAccumulateBoxDipole() )
1182	+	if ( simParams_->getAccumulateBoxDipole() ) {
1183	+	setAccumulateBoxDipole();
1184	+	calcBoxDipole_ = true;
1185	+	}
1186	+
1187	+	}
1188	+
1189		void SimInfo::addProperty(GenericData* genData) {
1190		properties_.addProperty(genData);
1191		}
#	Line 928 \| Line 1242 \| namespace oopse {
1242		Molecule* mol;
1243
1244		Vector3d comVel(0.0);
1245	<	double totalMass = 0.0;
1245	>	RealType totalMass = 0.0;
1246
1247
1248		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1249	<	double mass = mol->getMass();
1249	>	RealType mass = mol->getMass();
1250		totalMass += mass;
1251		comVel += mass * mol->getComVel();
1252		}
1253
1254		#ifdef IS_MPI
1255	<	double tmpMass = totalMass;
1255	>	RealType tmpMass = totalMass;
1256		Vector3d tmpComVel(comVel);
1257	<	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1258	<	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1257	>	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1258	>	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1259		#endif
1260
1261		comVel /= totalMass;
#	Line 954 \| Line 1268 \| namespace oopse {
1268		Molecule* mol;
1269
1270		Vector3d com(0.0);
1271	<	double totalMass = 0.0;
1271	>	RealType totalMass = 0.0;
1272
1273		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1274	<	double mass = mol->getMass();
1274	>	RealType mass = mol->getMass();
1275		totalMass += mass;
1276		com += mass * mol->getCom();
1277		}
1278
1279		#ifdef IS_MPI
1280	<	double tmpMass = totalMass;
1280	>	RealType tmpMass = totalMass;
1281		Vector3d tmpCom(com);
1282	<	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1283	<	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1282	>	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1283	>	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1284		#endif
1285
1286		com /= totalMass;
#	Line 990 \| Line 1304 \| namespace oopse {
1304		Molecule* mol;
1305
1306
1307	<	double totalMass = 0.0;
1307	>	RealType totalMass = 0.0;
1308
1309
1310		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1311	<	double mass = mol->getMass();
1311	>	RealType mass = mol->getMass();
1312		totalMass += mass;
1313		com += mass * mol->getCom();
1314		comVel += mass * mol->getComVel();
1315		}
1316
1317		#ifdef IS_MPI
1318	<	double tmpMass = totalMass;
1318	>	RealType tmpMass = totalMass;
1319		Vector3d tmpCom(com);
1320		Vector3d tmpComVel(comVel);
1321	<	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1322	<	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1323	<	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1321	>	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1322	>	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1323	>	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1324		#endif
1325
1326		com /= totalMass;
#	Line 1025 \| Line 1339 \| namespace oopse {
1339		void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){
1340
1341
1342	<	double xx = 0.0;
1343	<	double yy = 0.0;
1344	<	double zz = 0.0;
1345	<	double xy = 0.0;
1346	<	double xz = 0.0;
1347	<	double yz = 0.0;
1342	>	RealType xx = 0.0;
1343	>	RealType yy = 0.0;
1344	>	RealType zz = 0.0;
1345	>	RealType xy = 0.0;
1346	>	RealType xz = 0.0;
1347	>	RealType yz = 0.0;
1348		Vector3d com(0.0);
1349		Vector3d comVel(0.0);
1350
#	Line 1042 \| Line 1356 \| namespace oopse {
1356		Vector3d thisq(0.0);
1357		Vector3d thisv(0.0);
1358
1359	<	double thisMass = 0.0;
1359	>	RealType thisMass = 0.0;
1360
1361
1362
#	Line 1080 \| Line 1394 \| namespace oopse {
1394		#ifdef IS_MPI
1395		Mat3x3d tmpI(inertiaTensor);
1396		Vector3d tmpAngMom;
1397	<	MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1398	<	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1397	>	MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1398	>	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1399		#endif
1400
1401		return;
#	Line 1102 \| Line 1416 \| namespace oopse {
1416		Vector3d thisr(0.0);
1417		Vector3d thisp(0.0);
1418
1419	<	double thisMass;
1419	>	RealType thisMass;
1420
1421		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1422		thisMass = mol->getMass();
#	Line 1115 \| Line 1429 \| namespace oopse {
1429
1430		#ifdef IS_MPI
1431		Vector3d tmpAngMom;
1432	<	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1432	>	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1433		#endif
1434
1435		return angularMomentum;
1436		}
1437
1438	<
1438	>	StuntDouble* SimInfo::getIOIndexToIntegrableObject(int index) {
1439	>	return IOIndexToIntegrableObject.at(index);
1440	>	}
1441	>
1442	>	void SimInfo::setIOIndexToIntegrableObject(const std::vector<StuntDouble*>& v) {
1443	>	IOIndexToIntegrableObject= v;
1444	>	}
1445	>
1446	>	/*
1447	>	void SimInfo::setStuntDoubleFromGlobalIndex(std::vector<StuntDouble*> v) {
1448	>	assert( v.size() == nAtoms_ + nRigidBodies_);
1449	>	sdByGlobalIndex_ = v;
1450	>	}
1451	>
1452	>	StuntDouble* SimInfo::getStuntDoubleFromGlobalIndex(int index) {
1453	>	//assert(index < nAtoms_ + nRigidBodies_);
1454	>	return sdByGlobalIndex_.at(index);
1455	>	}
1456	>	*/
1457		}//end namespace oopse
1458

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Comparing trunk/src/brains/SimInfo.cpp (file contents): Revision 586 by gezelter, Wed Sep 7 20:46:46 2005 UTC vs. Revision 1078 by gezelter, Wed Oct 18 21:58:48 2006 UTC

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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 586 by gezelter, Wed Sep 7 20:46:46 2005 UTC vs.
Revision 1078 by gezelter, Wed Oct 18 21:58:48 2006 UTC