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root/OpenMD/branches/development/src/rnemd/RNEMD.cpp

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trunk/src/integrators/RNEMD.cpp (file contents), Revision 1350 by gezelter, Thu May 21 18:56:45 2009 UTC vs.
branches/development/src/rnemd/RNEMD.cpp (file contents), Revision 1731 by gezelter, Thu May 31 12:25:30 2012 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	<	#include "integrators/RNEMD.hpp"
42	>	#include <cmath>
43	>	#include "rnemd/RNEMD.hpp"
44		#include "math/Vector3.hpp"
45	+	#include "math/Vector.hpp"
46		#include "math/SquareMatrix3.hpp"
47	+	#include "math/Polynomial.hpp"
48		#include "primitives/Molecule.hpp"
49		#include "primitives/StuntDouble.hpp"
50	<	#include "utils/OOPSEConstant.hpp"
50	>	#include "utils/PhysicalConstants.hpp"
51		#include "utils/Tuple.hpp"
52
53		#ifndef IS_MPI
54		#include "math/SeqRandNumGen.hpp"
55		#else
56		#include "math/ParallelRandNumGen.hpp"
57	+	#include <mpi.h>
58		#endif
59
60		#define HONKING_LARGE_VALUE 1.0e10
61
62	<	namespace oopse {
62	>	using namespace std;
63	>	namespace OpenMD {
64
65	<	RNEMD::RNEMD(SimInfo* info) : info_(info), evaluator_(info), seleMan_(info), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {
66	<
65	>	RNEMD::RNEMD(SimInfo* info) : info_(info), evaluator_(info), seleMan_(info),
66	>	usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {
67	>
68	>	failTrialCount_ = 0;
69	>	failRootCount_ = 0;
70	>
71		int seedValue;
72		Globals * simParams = info->getSimParams();
73	+	RNEMDParameters* rnemdParams = simParams->getRNEMDParameters();
74
75	<	stringToEnumMap_["Kinetic"] = rnemdKinetic;
75	>	stringToEnumMap_["KineticSwap"] = rnemdKineticSwap;
76	>	stringToEnumMap_["KineticScale"] = rnemdKineticScale;
77	>	stringToEnumMap_["KineticScaleVAM"] = rnemdKineticScaleVAM;
78	>	stringToEnumMap_["KineticScaleAM"] = rnemdKineticScaleAM;
79	>	stringToEnumMap_["PxScale"] = rnemdPxScale;
80	>	stringToEnumMap_["PyScale"] = rnemdPyScale;
81	>	stringToEnumMap_["PzScale"] = rnemdPzScale;
82		stringToEnumMap_["Px"] = rnemdPx;
83		stringToEnumMap_["Py"] = rnemdPy;
84		stringToEnumMap_["Pz"] = rnemdPz;
85	+	stringToEnumMap_["ShiftScaleV"] = rnemdShiftScaleV;
86	+	stringToEnumMap_["ShiftScaleVAM"] = rnemdShiftScaleVAM;
87		stringToEnumMap_["Unknown"] = rnemdUnknown;
88
89	<	rnemdObjectSelection_ = simParams->getRNEMD_objectSelection();
89	>	runTime_ = simParams->getRunTime();
90	>	statusTime_ = simParams->getStatusTime();
91	>
92	>	rnemdObjectSelection_ = rnemdParams->getObjectSelection();
93		evaluator_.loadScriptString(rnemdObjectSelection_);
94		seleMan_.setSelectionSet(evaluator_.evaluate());
95
75	–
96		// do some sanity checking
97
98		int selectionCount = seleMan_.getSelectionCount();
#	Line 80 | Line 100 | namespace oopse {
100
101		if (selectionCount > nIntegrable) {
102		sprintf(painCave.errMsg,
103	<	"RNEMD warning: The current RNEMD_objectSelection,\n"
103	>	"RNEMD: The current RNEMD_objectSelection,\n"
104		"\t\t%s\n"
105		"\thas resulted in %d selected objects.  However,\n"
106		"\tthe total number of integrable objects in the system\n"
#	Line 90 | Line 110 | namespace oopse {
110		rnemdObjectSelection_.c_str(),
111		selectionCount, nIntegrable);
112		painCave.isFatal = 0;
113	+	painCave.severity = OPENMD_WARNING;
114		simError();
94	–
115		}
116
117	<	const std::string st = simParams->getRNEMD_swapType();
117	>	const string st = rnemdParams->getExchangeType();
118
119	<	std::map<std::string, RNEMDTypeEnum>::iterator i;
119	>	map<string, RNEMDTypeEnum>::iterator i;
120		i = stringToEnumMap_.find(st);
121	<	rnemdType_  = (i == stringToEnumMap_.end()) ? RNEMD::rnemdUnknown : i->second;
121	>	rnemdType_ = (i == stringToEnumMap_.end()) ? RNEMD::rnemdUnknown : i->second;
122	>	if (rnemdType_ == rnemdUnknown) {
123	>	sprintf(painCave.errMsg,
124	>	"RNEMD: The current RNEMD_exchangeType,\n"
125	>	"\t\t%s\n"
126	>	"\tis not one of the recognized exchange types.\n",
127	>	st.c_str());
128	>	painCave.isFatal = 1;
129	>	painCave.severity = OPENMD_ERROR;
130	>	simError();
131	>	}
132	>
133	>	outputTemp_ = false;
134	>	if (rnemdParams->haveOutputTemperature()) {
135	>	outputTemp_ = rnemdParams->getOutputTemperature();
136	>	} else if ((rnemdType_ == rnemdKineticSwap) ||
137	>	(rnemdType_ == rnemdKineticScale) ||
138	>	(rnemdType_ == rnemdKineticScaleVAM) ||
139	>	(rnemdType_ == rnemdKineticScaleAM)) {
140	>	outputTemp_ = true;
141	>	}
142	>	outputVx_ = false;
143	>	if (rnemdParams->haveOutputVx()) {
144	>	outputVx_ = rnemdParams->getOutputVx();
145	>	} else if ((rnemdType_ == rnemdPx) || (rnemdType_ == rnemdPxScale)) {
146	>	outputVx_ = true;
147	>	}
148	>	outputVy_ = false;
149	>	if (rnemdParams->haveOutputVy()) {
150	>	outputVy_ = rnemdParams->getOutputVy();
151	>	} else if ((rnemdType_ == rnemdPy) || (rnemdType_ == rnemdPyScale)) {
152	>	outputVy_ = true;
153	>	}
154	>	output3DTemp_ = false;
155	>	if (rnemdParams->haveOutputXyzTemperature()) {
156	>	output3DTemp_ = rnemdParams->getOutputXyzTemperature();
157	>	}
158	>	outputRotTemp_ = false;
159	>	if (rnemdParams->haveOutputRotTemperature()) {
160	>	outputRotTemp_ = rnemdParams->getOutputRotTemperature();
161	>	}
162	>	// James put this in.
163	>	outputDen_ = false;
164	>	if (rnemdParams->haveOutputDen()) {
165	>	outputDen_ = rnemdParams->getOutputDen();
166	>	}
167	>	outputAh_ = false;
168	>	if (rnemdParams->haveOutputAh()) {
169	>	outputAh_ = rnemdParams->getOutputAh();
170	>	}
171	>	outputVz_ = false;
172	>	if (rnemdParams->haveOutputVz()) {
173	>	outputVz_ = rnemdParams->getOutputVz();
174	>	} else if ((rnemdType_ == rnemdPz) || (rnemdType_ == rnemdPzScale)) {
175	>	outputVz_ = true;
176	>	}
177	>
178
179	<	set_RNEMD_swapTime(simParams->getRNEMD_swapTime());
180	<	set_RNEMD_nBins(simParams->getRNEMD_nBins());
181	<	exchangeSum_ = 0.0;
179	>	#ifdef IS_MPI
180	>	if (worldRank == 0) {
181	>	#endif
182	>
183	>	//may have rnemdWriter separately
184	>	string rnemdFileName;
185	>
186	>	if (outputTemp_) {
187	>	rnemdFileName = "temperature.log";
188	>	tempLog_.open(rnemdFileName.c_str());
189	>	}
190	>	if (outputVx_) {
191	>	rnemdFileName = "velocityX.log";
192	>	vxzLog_.open(rnemdFileName.c_str());
193	>	}
194	>	if (outputVy_) {
195	>	rnemdFileName = "velocityY.log";
196	>	vyzLog_.open(rnemdFileName.c_str());
197	>	}
198	>
199	>	if (output3DTemp_) {
200	>	rnemdFileName = "temperatureX.log";
201	>	xTempLog_.open(rnemdFileName.c_str());
202	>	rnemdFileName = "temperatureY.log";
203	>	yTempLog_.open(rnemdFileName.c_str());
204	>	rnemdFileName = "temperatureZ.log";
205	>	zTempLog_.open(rnemdFileName.c_str());
206	>	}
207	>	if (outputRotTemp_) {
208	>	rnemdFileName = "temperatureR.log";
209	>	rotTempLog_.open(rnemdFileName.c_str());
210	>	}
211	>
212	>	//James put this in
213	>	if (outputDen_) {
214	>	rnemdFileName = "Density.log";
215	>	denLog_.open(rnemdFileName.c_str());
216	>	}
217	>	if (outputAh_) {
218	>	rnemdFileName = "Ah.log";
219	>	AhLog_.open(rnemdFileName.c_str());
220	>	}
221	>	if (outputVz_) {
222	>	rnemdFileName = "velocityZ.log";
223	>	vzzLog_.open(rnemdFileName.c_str());
224	>	}
225	>	logFrameCount_ = 0;
226	>	#ifdef IS_MPI
227	>	}
228	>	#endif
229	>
230	>	set_RNEMD_exchange_time(rnemdParams->getExchangeTime());
231	>	set_RNEMD_nBins(rnemdParams->getNbins());
232	>	midBin_ = nBins_ / 2;
233	>	if (rnemdParams->haveBinShift()) {
234	>	if (rnemdParams->getBinShift()) {
235	>	zShift_ = 0.5 / (RealType)(nBins_);
236	>	} else {
237	>	zShift_ = 0.0;
238	>	}
239	>	} else {
240	>	zShift_ = 0.0;
241	>	}
242	>	//cerr << "I shift slabs by " << zShift_ << " Lz\n";
243	>	//shift slabs by half slab width, maybe useful in heterogeneous systems
244	>	//set to 0.0 if not using it; N/A in status output yet
245	>	if (rnemdParams->haveLogWidth()) {
246	>	set_RNEMD_logWidth(rnemdParams->getLogWidth());
247	>	/*arbitary rnemdLogWidth_, no checking;
248	>	if (rnemdLogWidth_ != nBins_ && rnemdLogWidth_ != midBin_ + 1) {
249	>	cerr << "WARNING! RNEMD_logWidth has abnormal value!\n";
250	>	cerr << "Automaically set back to default.\n";
251	>	rnemdLogWidth_ = nBins_;
252	>	}*/
253	>	} else {
254	>	set_RNEMD_logWidth(nBins_);
255	>	}
256	>	tempHist_.resize(rnemdLogWidth_, 0.0);
257	>	tempCount_.resize(rnemdLogWidth_, 0);
258	>	pxzHist_.resize(rnemdLogWidth_, 0.0);
259	>	//vxzCount_.resize(rnemdLogWidth_, 0);
260	>	pyzHist_.resize(rnemdLogWidth_, 0.0);
261	>	//vyzCount_.resize(rnemdLogWidth_, 0);
262
263	+	mHist_.resize(rnemdLogWidth_, 0.0);
264	+	xTempHist_.resize(rnemdLogWidth_, 0.0);
265	+	yTempHist_.resize(rnemdLogWidth_, 0.0);
266	+	zTempHist_.resize(rnemdLogWidth_, 0.0);
267	+	xyzTempCount_.resize(rnemdLogWidth_, 0);
268	+	rotTempHist_.resize(rnemdLogWidth_, 0.0);
269	+	rotTempCount_.resize(rnemdLogWidth_, 0);
270	+	// James put this in
271	+	DenHist_.resize(rnemdLogWidth_, 0.0);
272	+	pzzHist_.resize(rnemdLogWidth_, 0.0);
273	+
274	+	set_RNEMD_exchange_total(0.0);
275	+	if (rnemdParams->haveTargetFlux()) {
276	+	set_RNEMD_target_flux(rnemdParams->getTargetFlux());
277	+	} else {
278	+	set_RNEMD_target_flux(0.0);
279	+	}
280	+	if (rnemdParams->haveTargetJzKE()) {
281	+	set_RNEMD_target_JzKE(rnemdParams->getTargetJzKE());
282	+	} else {
283	+	set_RNEMD_target_JzKE(0.0);
284	+	}
285	+	if (rnemdParams->haveTargetJzpx()) {
286	+	set_RNEMD_target_jzpx(rnemdParams->getTargetJzpx());
287	+	} else {
288	+	set_RNEMD_target_jzpx(0.0);
289	+	}
290	+	jzp_.x() = targetJzpx_;
291	+	njzp_.x() = -targetJzpx_;
292	+	if (rnemdParams->haveTargetJzpy()) {
293	+	set_RNEMD_target_jzpy(rnemdParams->getTargetJzpy());
294	+	} else {
295	+	set_RNEMD_target_jzpy(0.0);
296	+	}
297	+	jzp_.y() = targetJzpy_;
298	+	njzp_.y() = -targetJzpy_;
299	+	if (rnemdParams->haveTargetJzpz()) {
300	+	set_RNEMD_target_jzpz(rnemdParams->getTargetJzpz());
301	+	} else {
302	+	set_RNEMD_target_jzpz(0.0);
303	+	}
304	+	jzp_.z() = targetJzpz_;
305	+	njzp_.z() = -targetJzpz_;
306	+
307		#ifndef IS_MPI
308		if (simParams->haveSeed()) {
309		seedValue = simParams->getSeed();
#	Line 123 | Line 323 | namespace oopse {
323
324		RNEMD::~RNEMD() {
325		delete randNumGen_;
326	+
327	+	#ifdef IS_MPI
328	+	if (worldRank == 0) {
329	+	#endif
330	+
331	+	sprintf(painCave.errMsg,
332	+	"RNEMD: total failed trials: %d\n",
333	+	failTrialCount_);
334	+	painCave.isFatal = 0;
335	+	painCave.severity = OPENMD_INFO;
336	+	simError();
337	+
338	+	if (outputTemp_) tempLog_.close();
339	+	if (outputVx_)   vxzLog_.close();
340	+	if (outputVy_)   vyzLog_.close();
341	+
342	+	if (rnemdType_ == rnemdKineticScale || rnemdType_ == rnemdPxScale ||
343	+	rnemdType_ == rnemdPyScale) {
344	+	sprintf(painCave.errMsg,
345	+	"RNEMD: total root-checking warnings: %d\n",
346	+	failRootCount_);
347	+	painCave.isFatal = 0;
348	+	painCave.severity = OPENMD_INFO;
349	+	simError();
350	+	}
351	+	if (output3DTemp_) {
352	+	xTempLog_.close();
353	+	yTempLog_.close();
354	+	zTempLog_.close();
355	+	}
356	+	if (outputRotTemp_) rotTempLog_.close();
357	+	// James put this in
358	+	if (outputDen_) denLog_.close();
359	+	if (outputAh_)  AhLog_.close();
360	+	if (outputVz_)  vzzLog_.close();
361	+
362	+	#ifdef IS_MPI
363	+	}
364	+	#endif
365		}
366
367		void RNEMD::doSwap() {
129	–	int midBin = nBins_ / 2;
368
369		Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
370		Mat3x3d hmat = currentSnap_->getHmat();
#	Line 160 | Line 398 | namespace oopse {
398		// which bin is this stuntdouble in?
399		// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)]
400
401	<	int binNo = int(nBins_ * (pos.z() / hmat(2,2) + 0.5)) % nBins_;
401	>	int binNo = int(nBins_ * (pos.z() / hmat(2,2) + zShift_ + 0.5)) % nBins_;
402
403
404		// if we're in bin 0 or the middleBin
405	<	if (binNo == 0 || binNo == midBin) {
405	>	if (binNo == 0 || binNo == midBin_) {
406
407		RealType mass = sd->getMass();
408		Vector3d vel = sd->getVel();
409		RealType value;
410
411		switch(rnemdType_) {
412	<	case rnemdKinetic :
412	>	case rnemdKineticSwap :
413
414	<	value = mass * (vel[0]*vel[0] + vel[1]*vel[1] +
415	<	vel[2]*vel[2]);
416	<	if (sd->isDirectional()) {
414	>	value = mass * vel.lengthSquare();
415	>
416	>	if (sd->isDirectional()) {
417		Vector3d angMom = sd->getJ();
418		Mat3x3d I = sd->getI();
419
420		if (sd->isLinear()) {
421	<	int i = sd->linearAxis();
422	<	int j = (i + 1) % 3;
423	<	int k = (i + 2) % 3;
424	<	value += angMom[j] * angMom[j] / I(j, j) +
425	<	angMom[k] * angMom[k] / I(k, k);
421	>	int i = sd->linearAxis();
422	>	int j = (i + 1) % 3;
423	>	int k = (i + 2) % 3;
424	>	value += angMom[j] * angMom[j] / I(j, j) +
425	>	angMom[k] * angMom[k] / I(k, k);
426		} else {
427	<	value += angMom[0]*angMom[0]/I(0, 0)
428	<	+ angMom[1]*angMom[1]/I(1, 1)
429	<	+ angMom[2]*angMom[2]/I(2, 2);
427	>	value += angMom[0]*angMom[0]/I(0, 0)
428	>	+ angMom[1]*angMom[1]/I(1, 1)
429	>	+ angMom[2]*angMom[2]/I(2, 2);
430		}
431	<	}
432	<	value = value * 0.5 / OOPSEConstant::energyConvert;
431	>	} //angular momenta exchange enabled
432	>	//energyConvert temporarily disabled
433	>	//make exchangeSum_ comparable between swap & scale
434	>	//value = value * 0.5 / PhysicalConstants::energyConvert;
435	>	value *= 0.5;
436		break;
437		case rnemdPx :
438		value = mass * vel[0];
#	Line 202 | Line 443 | namespace oopse {
443		case rnemdPz :
444		value = mass * vel[2];
445		break;
205	–	case rnemdUnknown :
446		default :
447		break;
448		}
#	Line 218 | Line 458 | namespace oopse {
458		min_sd = sd;
459		}
460		}
461	<	} else {
461	>	} else { //midBin_
462		if (!max_found) {
463		max_val = value;
464		max_sd = sd;
#	Line 243 | Line 483 | namespace oopse {
483		bool my_max_found = max_found;
484
485		// Even if we didn't find a minimum, did someone else?
486	<	MPI::COMM_WORLD.Allreduce(&my_min_found, &min_found,
247	<	1, MPI::BOOL, MPI::LAND);
248	<
486	>	MPI::COMM_WORLD.Allreduce(&my_min_found, &min_found, 1, MPI::BOOL, MPI::LOR);
487		// Even if we didn't find a maximum, did someone else?
488	<	MPI::COMM_WORLD.Allreduce(&my_max_found, &max_found,
489	<	1, MPI::BOOL, MPI::LAND);
490	<
491	<	struct {
492	<	RealType val;
493	<	int rank;
494	<	} max_vals, min_vals;
495	<
496	<	if (min_found) {
497	<	if (my_min_found)
488	>	MPI::COMM_WORLD.Allreduce(&my_max_found, &max_found, 1, MPI::BOOL, MPI::LOR);
489	>	#endif
490	>
491	>	if (max_found && min_found) {
492	>
493	>	#ifdef IS_MPI
494	>	struct {
495	>	RealType val;
496	>	int rank;
497	>	} max_vals, min_vals;
498	>
499	>	if (my_min_found) {
500		min_vals.val = min_val;
501	<	else
501	>	} else {
502		min_vals.val = HONKING_LARGE_VALUE;
503	<
503	>	}
504		min_vals.rank = worldRank;
505
506		// Who had the minimum?
507		MPI::COMM_WORLD.Allreduce(&min_vals, &min_vals,
508		1, MPI::REALTYPE_INT, MPI::MINLOC);
509		min_val = min_vals.val;
270	–	}
510
511	<	if (max_found) {
273	<	if (my_max_found)
511	>	if (my_max_found) {
512		max_vals.val = max_val;
513	<	else
513	>	} else {
514		max_vals.val = -HONKING_LARGE_VALUE;
515	<
515	>	}
516		max_vals.rank = worldRank;
517
518		// Who had the maximum?
519		MPI::COMM_WORLD.Allreduce(&max_vals, &max_vals,
520		1, MPI::REALTYPE_INT, MPI::MAXLOC);
521		max_val = max_vals.val;
284	–	}
522		#endif
523	<
524	<	if (max_found && min_found) {
525	<	if (min_val< max_val) {
289	<
523	>
524	>	if (min_val < max_val) {
525	>
526		#ifdef IS_MPI
527		if (max_vals.rank == worldRank && min_vals.rank == worldRank) {
528		// I have both maximum and minimum, so proceed like a single
529		// processor version:
530		#endif
531	<	// objects to be swapped: velocity & angular velocity
531	>
532		Vector3d min_vel = min_sd->getVel();
533		Vector3d max_vel = max_sd->getVel();
534		RealType temp_vel;
535
536		switch(rnemdType_) {
537	<	case rnemdKinetic :
537	>	case rnemdKineticSwap :
538		min_sd->setVel(max_vel);
539		max_sd->setVel(min_vel);
540	<	if (min_sd->isDirectional() && max_sd->isDirectional()) {
540	>	if (min_sd->isDirectional() && max_sd->isDirectional()) {
541		Vector3d min_angMom = min_sd->getJ();
542		Vector3d max_angMom = max_sd->getJ();
543		min_sd->setJ(max_angMom);
544		max_sd->setJ(min_angMom);
545	<	}
545	>	}//angular momenta exchange enabled
546	>	//assumes same rigid body identity
547		break;
548		case rnemdPx :
549		temp_vel = min_vel.x();
#	Line 329 | Line 566 | namespace oopse {
566		min_sd->setVel(min_vel);
567		max_sd->setVel(max_vel);
568		break;
332	–	case rnemdUnknown :
569		default :
570		break;
571		}
572	+
573		#ifdef IS_MPI
574		// the rest of the cases only apply in parallel simulations:
575		} else if (max_vals.rank == worldRank) {
#	Line 349 | Line 586 | namespace oopse {
586		min_vals.rank, 0, status);
587
588		switch(rnemdType_) {
589	<	case rnemdKinetic :
589	>	case rnemdKineticSwap :
590		max_sd->setVel(min_vel);
591	<
591	>	//angular momenta exchange enabled
592		if (max_sd->isDirectional()) {
593		Vector3d min_angMom;
594		Vector3d max_angMom = max_sd->getJ();
595	<
595	>
596		// point-to-point swap of the angular momentum vector
597		MPI::COMM_WORLD.Sendrecv(max_angMom.getArrayPointer(), 3,
598		MPI::REALTYPE, min_vals.rank, 1,
599		min_angMom.getArrayPointer(), 3,
600		MPI::REALTYPE, min_vals.rank, 1,
601		status);
602	<
602	>
603		max_sd->setJ(min_angMom);
604	<	}
604	>	}
605		break;
606		case rnemdPx :
607		max_vel.x() = min_vel.x();
#	Line 378 | Line 615 | namespace oopse {
615		max_vel.z() = min_vel.z();
616		max_sd->setVel(max_vel);
617		break;
381	–	case rnemdUnknown :
618		default :
619		break;
620		}
#	Line 396 | Line 632 | namespace oopse {
632		max_vals.rank, 0, status);
633
634		switch(rnemdType_) {
635	<	case rnemdKinetic :
635	>	case rnemdKineticSwap :
636		min_sd->setVel(max_vel);
637	<
637	>	//angular momenta exchange enabled
638		if (min_sd->isDirectional()) {
639		Vector3d min_angMom = min_sd->getJ();
640		Vector3d max_angMom;
641	<
641	>
642		// point-to-point swap of the angular momentum vector
643		MPI::COMM_WORLD.Sendrecv(min_angMom.getArrayPointer(), 3,
644		MPI::REALTYPE, max_vals.rank, 1,
645		max_angMom.getArrayPointer(), 3,
646		MPI::REALTYPE, max_vals.rank, 1,
647		status);
648	<
648	>
649		min_sd->setJ(max_angMom);
650		}
651		break;
#	Line 425 | Line 661 | namespace oopse {
661		min_vel.z() = max_vel.z();
662		min_sd->setVel(min_vel);
663		break;
428	–	case rnemdUnknown :
664		default :
665		break;
666		}
667		}
668		#endif
669		exchangeSum_ += max_val - min_val;
670	<	} else {
671	<	std::cerr << "exchange NOT performed.\nmin_val > max_val.\n";
670	>	} else {
671	>	sprintf(painCave.errMsg,
672	>	"RNEMD: exchange NOT performed because min_val > max_val\n");
673	>	painCave.isFatal = 0;
674	>	painCave.severity = OPENMD_INFO;
675	>	simError();
676	>	failTrialCount_++;
677		}
678		} else {
679	<	std::cerr << "exchange NOT performed.\none of the two slabs empty.\n";
679	>	sprintf(painCave.errMsg,
680	>	"RNEMD: exchange NOT performed because selected object\n"
681	>	"\tnot present in at least one of the two slabs.\n");
682	>	painCave.isFatal = 0;
683	>	painCave.severity = OPENMD_INFO;
684	>	simError();
685	>	failTrialCount_++;
686		}
687
688		}
689
690	<	void RNEMD::getStatus() {
690	>	void RNEMD::doScale() {
691
692		Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
693		Mat3x3d hmat = currentSnap_->getHmat();
448	–	Stats& stat = currentSnap_->statData;
449	–	RealType time = currentSnap_->getTime();
694
451	–	stat[Stats::RNEMD_SWAP_TOTAL] = exchangeSum_;
452	–
695		seleMan_.setSelectionSet(evaluator_.evaluate());
696
697		int selei;
698		StuntDouble* sd;
699		int idx;
700
701	<	std::vector<RealType> valueHist(nBins_, 0.0); // keeps track of what's
460	<	// being averaged
461	<	std::vector<int> valueCount(nBins_, 0);       // keeps track of the
462	<	// number of degrees of
463	<	// freedom being averaged
701	>	vector<StuntDouble*> hotBin, coldBin;
702
703	+	RealType Phx = 0.0;
704	+	RealType Phy = 0.0;
705	+	RealType Phz = 0.0;
706	+	RealType Khx = 0.0;
707	+	RealType Khy = 0.0;
708	+	RealType Khz = 0.0;
709	+	RealType Khw = 0.0;
710	+	RealType Pcx = 0.0;
711	+	RealType Pcy = 0.0;
712	+	RealType Pcz = 0.0;
713	+	RealType Kcx = 0.0;
714	+	RealType Kcy = 0.0;
715	+	RealType Kcz = 0.0;
716	+	RealType Kcw = 0.0;
717	+
718		for (sd = seleMan_.beginSelected(selei); sd != NULL;
719		sd = seleMan_.nextSelected(selei)) {
720	+
721	+	idx = sd->getLocalIndex();
722	+
723	+	Vector3d pos = sd->getPos();
724	+
725	+	// wrap the stuntdouble's position back into the box:
726	+
727	+	if (usePeriodicBoundaryConditions_)
728	+	currentSnap_->wrapVector(pos);
729	+
730	+	// which bin is this stuntdouble in?
731	+	// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)]
732	+
733	+	int binNo = int(nBins_ * (pos.z() / hmat(2,2) + zShift_ + 0.5)) % nBins_;
734	+
735	+	// if we're in bin 0 or the middleBin
736	+	if (binNo == 0 || binNo == midBin_) {
737	+
738	+	RealType mass = sd->getMass();
739	+	Vector3d vel = sd->getVel();
740	+
741	+	if (binNo == 0) {
742	+	hotBin.push_back(sd);
743	+	Phx += mass * vel.x();
744	+	Phy += mass * vel.y();
745	+	Phz += mass * vel.z();
746	+	Khx += mass * vel.x() * vel.x();
747	+	Khy += mass * vel.y() * vel.y();
748	+	Khz += mass * vel.z() * vel.z();
749	+	//if (rnemdType_ == rnemdKineticScaleVAM) {
750	+	if (sd->isDirectional()) {
751	+	Vector3d angMom = sd->getJ();
752	+	Mat3x3d I = sd->getI();
753	+	if (sd->isLinear()) {
754	+	int i = sd->linearAxis();
755	+	int j = (i + 1) % 3;
756	+	int k = (i + 2) % 3;
757	+	Khw += angMom[j] * angMom[j] / I(j, j) +
758	+	angMom[k] * angMom[k] / I(k, k);
759	+	} else {
760	+	Khw += angMom[0]*angMom[0]/I(0, 0)
761	+	+ angMom[1]*angMom[1]/I(1, 1)
762	+	+ angMom[2]*angMom[2]/I(2, 2);
763	+	}
764	+	}
765	+	//}
766	+	} else { //midBin_
767	+	coldBin.push_back(sd);
768	+	Pcx += mass * vel.x();
769	+	Pcy += mass * vel.y();
770	+	Pcz += mass * vel.z();
771	+	Kcx += mass * vel.x() * vel.x();
772	+	Kcy += mass * vel.y() * vel.y();
773	+	Kcz += mass * vel.z() * vel.z();
774	+	//if (rnemdType_ == rnemdKineticScaleVAM) {
775	+	if (sd->isDirectional()) {
776	+	Vector3d angMom = sd->getJ();
777	+	Mat3x3d I = sd->getI();
778	+	if (sd->isLinear()) {
779	+	int i = sd->linearAxis();
780	+	int j = (i + 1) % 3;
781	+	int k = (i + 2) % 3;
782	+	Kcw += angMom[j] * angMom[j] / I(j, j) +
783	+	angMom[k] * angMom[k] / I(k, k);
784	+	} else {
785	+	Kcw += angMom[0]*angMom[0]/I(0, 0)
786	+	+ angMom[1]*angMom[1]/I(1, 1)
787	+	+ angMom[2]*angMom[2]/I(2, 2);
788	+	}
789	+	}
790	+	//}
791	+	}
792	+	}
793	+	}
794	+
795	+	Khx *= 0.5;
796	+	Khy *= 0.5;
797	+	Khz *= 0.5;
798	+	Khw *= 0.5;
799	+	Kcx *= 0.5;
800	+	Kcy *= 0.5;
801	+	Kcz *= 0.5;
802	+	Kcw *= 0.5;
803	+
804	+	// std::cerr << "Khx= " << Khx << "\tKhy= " << Khy << "\tKhz= " << Khz
805	+	//        << "\tKhw= " << Khw << "\tKcx= " << Kcx << "\tKcy= " << Kcy
806	+	//        << "\tKcz= " << Kcz << "\tKcw= " << Kcw << "\n";
807	+	// std::cerr << "Phx= " << Phx << "\tPhy= " << Phy << "\tPhz= " << Phz
808	+	//        << "\tPcx= " << Pcx << "\tPcy= " << Pcy << "\tPcz= " <<Pcz<<"\n";
809	+
810	+	#ifdef IS_MPI
811	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Phx, 1, MPI::REALTYPE, MPI::SUM);
812	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Phy, 1, MPI::REALTYPE, MPI::SUM);
813	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Phz, 1, MPI::REALTYPE, MPI::SUM);
814	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Pcx, 1, MPI::REALTYPE, MPI::SUM);
815	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Pcy, 1, MPI::REALTYPE, MPI::SUM);
816	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Pcz, 1, MPI::REALTYPE, MPI::SUM);
817	+
818	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Khx, 1, MPI::REALTYPE, MPI::SUM);
819	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Khy, 1, MPI::REALTYPE, MPI::SUM);
820	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Khz, 1, MPI::REALTYPE, MPI::SUM);
821	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Khw, 1, MPI::REALTYPE, MPI::SUM);
822	+
823	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kcx, 1, MPI::REALTYPE, MPI::SUM);
824	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kcy, 1, MPI::REALTYPE, MPI::SUM);
825	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kcz, 1, MPI::REALTYPE, MPI::SUM);
826	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kcw, 1, MPI::REALTYPE, MPI::SUM);
827	+	#endif
828	+
829	+	//solve coldBin coeff's first
830	+	RealType px = Pcx / Phx;
831	+	RealType py = Pcy / Phy;
832	+	RealType pz = Pcz / Phz;
833	+	RealType c, x, y, z;
834	+	bool successfulScale = false;
835	+	if ((rnemdType_ == rnemdKineticScaleVAM) ||
836	+	(rnemdType_ == rnemdKineticScaleAM)) {
837	+	//may need sanity check Khw & Kcw > 0
838	+
839	+	if (rnemdType_ == rnemdKineticScaleVAM) {
840	+	c = 1.0 - targetFlux_ / (Kcx + Kcy + Kcz + Kcw);
841	+	} else {
842	+	c = 1.0 - targetFlux_ / Kcw;
843	+	}
844	+
845	+	if ((c > 0.81) && (c < 1.21)) {//restrict scaling coefficients
846	+	c = sqrt(c);
847	+	std::cerr << "cold slab scaling coefficient: " << c << endl;
848	+	//now convert to hotBin coefficient
849	+	RealType w = 0.0;
850	+	if (rnemdType_ ==  rnemdKineticScaleVAM) {
851	+	x = 1.0 + px * (1.0 - c);
852	+	y = 1.0 + py * (1.0 - c);
853	+	z = 1.0 + pz * (1.0 - c);
854	+	/* more complicated way
855	+	w = 1.0 + (Kcw - Kcw * c * c - (c * c * (Kcx + Kcy + Kcz
856	+	+ Khx * px * px + Khy * py * py + Khz * pz * pz)
857	+	- 2.0 * c * (Khx * px * (1.0 + px) + Khy * py * (1.0 + py)
858	+	+ Khz * pz * (1.0 + pz)) + Khx * px * (2.0 + px)
859	+	+ Khy * py * (2.0 + py) + Khz * pz * (2.0 + pz)
860	+	- Kcx - Kcy - Kcz)) / Khw; the following is simpler
861	+	*/
862	+	if ((fabs(x - 1.0) < 0.1) && (fabs(y - 1.0) < 0.1) &&
863	+	(fabs(z - 1.0) < 0.1)) {
864	+	w = 1.0 + (targetFlux_ + Khx * (1.0 - x * x) + Khy * (1.0 - y * y)
865	+	+ Khz * (1.0 - z * z)) / Khw;
866	+	}//no need to calculate w if x, y or z is out of range
867	+	} else {
868	+	w = 1.0 + targetFlux_ / Khw;
869	+	}
870	+	if ((w > 0.81) && (w < 1.21)) {//restrict scaling coefficients
871	+	//if w is in the right range, so should be x, y, z.
872	+	vector<StuntDouble*>::iterator sdi;
873	+	Vector3d vel;
874	+	for (sdi = coldBin.begin(); sdi != coldBin.end(); sdi++) {
875	+	if (rnemdType_ == rnemdKineticScaleVAM) {
876	+	vel = (*sdi)->getVel() * c;
877	+	//vel.x() *= c;
878	+	//vel.y() *= c;
879	+	//vel.z() *= c;
880	+	(*sdi)->setVel(vel);
881	+	}
882	+	if ((*sdi)->isDirectional()) {
883	+	Vector3d angMom = (*sdi)->getJ() * c;
884	+	//angMom[0] *= c;
885	+	//angMom[1] *= c;
886	+	//angMom[2] *= c;
887	+	(*sdi)->setJ(angMom);
888	+	}
889	+	}
890	+	w = sqrt(w);
891	+	std::cerr << "xh= " << x << "\tyh= " << y << "\tzh= " << z
892	+	<< "\twh= " << w << endl;
893	+	for (sdi = hotBin.begin(); sdi != hotBin.end(); sdi++) {
894	+	if (rnemdType_ == rnemdKineticScaleVAM) {
895	+	vel = (*sdi)->getVel();
896	+	vel.x() *= x;
897	+	vel.y() *= y;
898	+	vel.z() *= z;
899	+	(*sdi)->setVel(vel);
900	+	}
901	+	if ((*sdi)->isDirectional()) {
902	+	Vector3d angMom = (*sdi)->getJ() * w;
903	+	//angMom[0] *= w;
904	+	//angMom[1] *= w;
905	+	//angMom[2] *= w;
906	+	(*sdi)->setJ(angMom);
907	+	}
908	+	}
909	+	successfulScale = true;
910	+	exchangeSum_ += targetFlux_;
911	+	}
912	+	}
913	+	} else {
914	+	RealType a000, a110, c0, a001, a111, b01, b11, c1;
915	+	switch(rnemdType_) {
916	+	case rnemdKineticScale :
917	+	/* used hotBin coeff's & only scale x & y dimensions
918	+	RealType px = Phx / Pcx;
919	+	RealType py = Phy / Pcy;
920	+	a110 = Khy;
921	+	c0 = - Khx - Khy - targetFlux_;
922	+	a000 = Khx;
923	+	a111 = Kcy * py * py;
924	+	b11 = -2.0 * Kcy * py * (1.0 + py);
925	+	c1 = Kcy * py * (2.0 + py) + Kcx * px * ( 2.0 + px) + targetFlux_;
926	+	b01 = -2.0 * Kcx * px * (1.0 + px);
927	+	a001 = Kcx * px * px;
928	+	*/
929	+	//scale all three dimensions, let c_x = c_y
930	+	a000 = Kcx + Kcy;
931	+	a110 = Kcz;
932	+	c0 = targetFlux_ - Kcx - Kcy - Kcz;
933	+	a001 = Khx * px * px + Khy * py * py;
934	+	a111 = Khz * pz * pz;
935	+	b01 = -2.0 * (Khx * px * (1.0 + px) + Khy * py * (1.0 + py));
936	+	b11 = -2.0 * Khz * pz * (1.0 + pz);
937	+	c1 = Khx * px * (2.0 + px) + Khy * py * (2.0 + py)
938	+	+ Khz * pz * (2.0 + pz) - targetFlux_;
939	+	break;
940	+	case rnemdPxScale :
941	+	c = 1 - targetFlux_ / Pcx;
942	+	a000 = Kcy;
943	+	a110 = Kcz;
944	+	c0 = Kcx * c * c - Kcx - Kcy - Kcz;
945	+	a001 = py * py * Khy;
946	+	a111 = pz * pz * Khz;
947	+	b01 = -2.0 * Khy * py * (1.0 + py);
948	+	b11 = -2.0 * Khz * pz * (1.0 + pz);
949	+	c1 = Khy * py * (2.0 + py) + Khz * pz * (2.0 + pz)
950	+	+ Khx * (fastpow(c * px - px - 1.0, 2) - 1.0);
951	+	break;
952	+	case rnemdPyScale :
953	+	c = 1 - targetFlux_ / Pcy;
954	+	a000 = Kcx;
955	+	a110 = Kcz;
956	+	c0 = Kcy * c * c - Kcx - Kcy - Kcz;
957	+	a001 = px * px * Khx;
958	+	a111 = pz * pz * Khz;
959	+	b01 = -2.0 * Khx * px * (1.0 + px);
960	+	b11 = -2.0 * Khz * pz * (1.0 + pz);
961	+	c1 = Khx * px * (2.0 + px) + Khz * pz * (2.0 + pz)
962	+	+ Khy * (fastpow(c * py - py - 1.0, 2) - 1.0);
963	+	break;
964	+	case rnemdPzScale ://we don't really do this, do we?
965	+	c = 1 - targetFlux_ / Pcz;
966	+	a000 = Kcx;
967	+	a110 = Kcy;
968	+	c0 = Kcz * c * c - Kcx - Kcy - Kcz;
969	+	a001 = px * px * Khx;
970	+	a111 = py * py * Khy;
971	+	b01 = -2.0 * Khx * px * (1.0 + px);
972	+	b11 = -2.0 * Khy * py * (1.0 + py);
973	+	c1 = Khx * px * (2.0 + px) + Khy * py * (2.0 + py)
974	+	+ Khz * (fastpow(c * pz - pz - 1.0, 2) - 1.0);
975	+	break;
976	+	default :
977	+	break;
978	+	}
979
980	+	RealType v1 = a000 * a111 - a001 * a110;
981	+	RealType v2 = a000 * b01;
982	+	RealType v3 = a000 * b11;
983	+	RealType v4 = a000 * c1 - a001 * c0;
984	+	RealType v8 = a110 * b01;
985	+	RealType v10 = - b01 * c0;
986	+
987	+	RealType u0 = v2 * v10 - v4 * v4;
988	+	RealType u1 = -2.0 * v3 * v4;
989	+	RealType u2 = -v2 * v8 - v3 * v3 - 2.0 * v1 * v4;
990	+	RealType u3 = -2.0 * v1 * v3;
991	+	RealType u4 = - v1 * v1;
992	+	//rescale coefficients
993	+	RealType maxAbs = fabs(u0);
994	+	if (maxAbs < fabs(u1)) maxAbs = fabs(u1);
995	+	if (maxAbs < fabs(u2)) maxAbs = fabs(u2);
996	+	if (maxAbs < fabs(u3)) maxAbs = fabs(u3);
997	+	if (maxAbs < fabs(u4)) maxAbs = fabs(u4);
998	+	u0 /= maxAbs;
999	+	u1 /= maxAbs;
1000	+	u2 /= maxAbs;
1001	+	u3 /= maxAbs;
1002	+	u4 /= maxAbs;
1003	+	//max_element(start, end) is also available.
1004	+	Polynomial<RealType> poly; //same as DoublePolynomial poly;
1005	+	poly.setCoefficient(4, u4);
1006	+	poly.setCoefficient(3, u3);
1007	+	poly.setCoefficient(2, u2);
1008	+	poly.setCoefficient(1, u1);
1009	+	poly.setCoefficient(0, u0);
1010	+	vector<RealType> realRoots = poly.FindRealRoots();
1011	+
1012	+	vector<RealType>::iterator ri;
1013	+	RealType r1, r2, alpha0;
1014	+	vector<pair<RealType,RealType> > rps;
1015	+	for (ri = realRoots.begin(); ri !=realRoots.end(); ri++) {
1016	+	r2 = *ri;
1017	+	//check if FindRealRoots() give the right answer
1018	+	if ( fabs(u0 + r2 * (u1 + r2 * (u2 + r2 * (u3 + r2 * u4)))) > 1e-6 ) {
1019	+	sprintf(painCave.errMsg,
1020	+	"RNEMD Warning: polynomial solve seems to have an error!");
1021	+	painCave.isFatal = 0;
1022	+	simError();
1023	+	failRootCount_++;
1024	+	}
1025	+	//might not be useful w/o rescaling coefficients
1026	+	alpha0 = -c0 - a110 * r2 * r2;
1027	+	if (alpha0 >= 0.0) {
1028	+	r1 = sqrt(alpha0 / a000);
1029	+	if (fabs(c1 + r1 * (b01 + r1 * a001) + r2 * (b11 + r2 * a111))
1030	+	< 1e-6)
1031	+	{ rps.push_back(make_pair(r1, r2)); }
1032	+	if (r1 > 1e-6) { //r1 non-negative
1033	+	r1 = -r1;
1034	+	if (fabs(c1 + r1 * (b01 + r1 * a001) + r2 * (b11 + r2 * a111))
1035	+	< 1e-6)
1036	+	{ rps.push_back(make_pair(r1, r2)); }
1037	+	}
1038	+	}
1039	+	}
1040	+	// Consider combining together the solving pair part w/ the searching
1041	+	// best solution part so that we don't need the pairs vector
1042	+	if (!rps.empty()) {
1043	+	RealType smallestDiff = HONKING_LARGE_VALUE;
1044	+	RealType diff;
1045	+	pair<RealType,RealType> bestPair = make_pair(1.0, 1.0);
1046	+	vector<pair<RealType,RealType> >::iterator rpi;
1047	+	for (rpi = rps.begin(); rpi != rps.end(); rpi++) {
1048	+	r1 = (*rpi).first;
1049	+	r2 = (*rpi).second;
1050	+	switch(rnemdType_) {
1051	+	case rnemdKineticScale :
1052	+	diff = fastpow(1.0 - r1, 2) + fastpow(1.0 - r2, 2)
1053	+	+ fastpow(r1 * r1 / r2 / r2 - Kcz/Kcx, 2)
1054	+	+ fastpow(r1 * r1 / r2 / r2 - Kcz/Kcy, 2);
1055	+	break;
1056	+	case rnemdPxScale :
1057	+	diff = fastpow(1.0 - r1, 2) + fastpow(1.0 - r2, 2)
1058	+	+ fastpow(r1 * r1 / r2 / r2 - Kcz/Kcy, 2);
1059	+	break;
1060	+	case rnemdPyScale :
1061	+	diff = fastpow(1.0 - r1, 2) + fastpow(1.0 - r2, 2)
1062	+	+ fastpow(r1 * r1 / r2 / r2 - Kcz/Kcx, 2);
1063	+	break;
1064	+	case rnemdPzScale :
1065	+	diff = fastpow(1.0 - r1, 2) + fastpow(1.0 - r2, 2)
1066	+	+ fastpow(r1 * r1 / r2 / r2 - Kcy/Kcx, 2);
1067	+	default :
1068	+	break;
1069	+	}
1070	+	if (diff < smallestDiff) {
1071	+	smallestDiff = diff;
1072	+	bestPair = *rpi;
1073	+	}
1074	+	}
1075	+	#ifdef IS_MPI
1076	+	if (worldRank == 0) {
1077	+	#endif
1078	+	sprintf(painCave.errMsg,
1079	+	"RNEMD: roots r1= %lf\tr2 = %lf\n",
1080	+	bestPair.first, bestPair.second);
1081	+	painCave.isFatal = 0;
1082	+	painCave.severity = OPENMD_INFO;
1083	+	simError();
1084	+	#ifdef IS_MPI
1085	+	}
1086	+	#endif
1087	+
1088	+	switch(rnemdType_) {
1089	+	case rnemdKineticScale :
1090	+	x = bestPair.first;
1091	+	y = bestPair.first;
1092	+	z = bestPair.second;
1093	+	break;
1094	+	case rnemdPxScale :
1095	+	x = c;
1096	+	y = bestPair.first;
1097	+	z = bestPair.second;
1098	+	break;
1099	+	case rnemdPyScale :
1100	+	x = bestPair.first;
1101	+	y = c;
1102	+	z = bestPair.second;
1103	+	break;
1104	+	case rnemdPzScale :
1105	+	x = bestPair.first;
1106	+	y = bestPair.second;
1107	+	z = c;
1108	+	break;
1109	+	default :
1110	+	break;
1111	+	}
1112	+	vector<StuntDouble*>::iterator sdi;
1113	+	Vector3d vel;
1114	+	for (sdi = coldBin.begin(); sdi != coldBin.end(); sdi++) {
1115	+	vel = (*sdi)->getVel();
1116	+	vel.x() *= x;
1117	+	vel.y() *= y;
1118	+	vel.z() *= z;
1119	+	(*sdi)->setVel(vel);
1120	+	}
1121	+	//convert to hotBin coefficient
1122	+	x = 1.0 + px * (1.0 - x);
1123	+	y = 1.0 + py * (1.0 - y);
1124	+	z = 1.0 + pz * (1.0 - z);
1125	+	for (sdi = hotBin.begin(); sdi != hotBin.end(); sdi++) {
1126	+	vel = (*sdi)->getVel();
1127	+	vel.x() *= x;
1128	+	vel.y() *= y;
1129	+	vel.z() *= z;
1130	+	(*sdi)->setVel(vel);
1131	+	}
1132	+	successfulScale = true;
1133	+	exchangeSum_ += targetFlux_;
1134	+	}
1135	+	}
1136	+	if (successfulScale != true) {
1137	+	sprintf(painCave.errMsg,
1138	+	"RNEMD: exchange NOT performed!\n");
1139	+	painCave.isFatal = 0;
1140	+	painCave.severity = OPENMD_INFO;
1141	+	simError();
1142	+	failTrialCount_++;
1143	+	}
1144	+	}
1145	+
1146	+	void RNEMD::doShiftScale() {
1147	+
1148	+	Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
1149	+	RealType time = currentSnap_->getTime();
1150	+	Mat3x3d hmat = currentSnap_->getHmat();
1151	+
1152	+	seleMan_.setSelectionSet(evaluator_.evaluate());
1153	+
1154	+	int selei;
1155	+	StuntDouble* sd;
1156	+	int idx;
1157	+
1158	+	vector<StuntDouble*> hotBin, coldBin;
1159	+
1160	+	Vector3d Ph(V3Zero);
1161	+	RealType Mh = 0.0;
1162	+	RealType Kh = 0.0;
1163	+	Vector3d Pc(V3Zero);
1164	+	RealType Mc = 0.0;
1165	+	RealType Kc = 0.0;
1166	+
1167	+
1168	+	for (sd = seleMan_.beginSelected(selei); sd != NULL;
1169	+	sd = seleMan_.nextSelected(selei)) {
1170	+
1171	+	idx = sd->getLocalIndex();
1172	+
1173	+	Vector3d pos = sd->getPos();
1174	+
1175	+	// wrap the stuntdouble's position back into the box:
1176	+
1177	+	if (usePeriodicBoundaryConditions_)
1178	+	currentSnap_->wrapVector(pos);
1179	+
1180	+	// which bin is this stuntdouble in?
1181	+	// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)]
1182	+
1183	+	int binNo = int(nBins_ * (pos.z() / hmat(2,2) + zShift_ + 0.5)) % nBins_;
1184	+
1185	+	// if we're in bin 0 or the middleBin
1186	+	if (binNo == 0 || binNo == midBin_) {
1187	+
1188	+	RealType mass = sd->getMass();
1189	+	Vector3d vel = sd->getVel();
1190	+
1191	+	if (binNo == 0) {
1192	+	hotBin.push_back(sd);
1193	+	//std::cerr << "before, velocity = " << vel << endl;
1194	+	Ph += mass * vel;
1195	+	//std::cerr << "after, velocity = " << vel << endl;
1196	+	Mh += mass;
1197	+	Kh += mass * vel.lengthSquare();
1198	+	if (rnemdType_ == rnemdShiftScaleVAM) {
1199	+	if (sd->isDirectional()) {
1200	+	Vector3d angMom = sd->getJ();
1201	+	Mat3x3d I = sd->getI();
1202	+	if (sd->isLinear()) {
1203	+	int i = sd->linearAxis();
1204	+	int j = (i + 1) % 3;
1205	+	int k = (i + 2) % 3;
1206	+	Kh += angMom[j] * angMom[j] / I(j, j) +
1207	+	angMom[k] * angMom[k] / I(k, k);
1208	+	} else {
1209	+	Kh += angMom[0] * angMom[0] / I(0, 0) +
1210	+	angMom[1] * angMom[1] / I(1, 1) +
1211	+	angMom[2] * angMom[2] / I(2, 2);
1212	+	}
1213	+	}
1214	+	}
1215	+	} else { //midBin_
1216	+	coldBin.push_back(sd);
1217	+	Pc += mass * vel;
1218	+	Mc += mass;
1219	+	Kc += mass * vel.lengthSquare();
1220	+	if (rnemdType_ == rnemdShiftScaleVAM) {
1221	+	if (sd->isDirectional()) {
1222	+	Vector3d angMom = sd->getJ();
1223	+	Mat3x3d I = sd->getI();
1224	+	if (sd->isLinear()) {
1225	+	int i = sd->linearAxis();
1226	+	int j = (i + 1) % 3;
1227	+	int k = (i + 2) % 3;
1228	+	Kc += angMom[j] * angMom[j] / I(j, j) +
1229	+	angMom[k] * angMom[k] / I(k, k);
1230	+	} else {
1231	+	Kc += angMom[0] * angMom[0] / I(0, 0) +
1232	+	angMom[1] * angMom[1] / I(1, 1) +
1233	+	angMom[2] * angMom[2] / I(2, 2);
1234	+	}
1235	+	}
1236	+	}
1237	+	}
1238	+	}
1239	+	}
1240	+
1241	+	Kh *= 0.5;
1242	+	Kc *= 0.5;
1243	+
1244	+	// std::cerr << "Mh= " << Mh << "\tKh= " << Kh << "\tMc= " << Mc
1245	+	//        << "\tKc= " << Kc << endl;
1246	+	// std::cerr << "Ph= " << Ph << "\tPc= " << Pc << endl;
1247	+
1248	+	#ifdef IS_MPI
1249	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Ph[0], 3, MPI::REALTYPE, MPI::SUM);
1250	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Pc[0], 3, MPI::REALTYPE, MPI::SUM);
1251	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Mh, 1, MPI::REALTYPE, MPI::SUM);
1252	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kh, 1, MPI::REALTYPE, MPI::SUM);
1253	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Mc, 1, MPI::REALTYPE, MPI::SUM);
1254	+	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kc, 1, MPI::REALTYPE, MPI::SUM);
1255	+	#endif
1256	+
1257	+	bool successfulExchange = false;
1258	+	if ((Mh > 0.0) && (Mc > 0.0)) {//both slabs are not empty
1259	+	Vector3d vc = Pc / Mc;
1260	+	Vector3d ac = njzp_ / Mc + vc;
1261	+	Vector3d acrec = njzp_ / Mc;
1262	+	RealType cNumerator = Kc - targetJzKE_ - 0.5 * Mc * ac.lengthSquare();
1263	+	if (cNumerator > 0.0) {
1264	+	RealType cDenominator = Kc - 0.5 * Mc * vc.lengthSquare();
1265	+	if (cDenominator > 0.0) {
1266	+	RealType c = sqrt(cNumerator / cDenominator);
1267	+	if ((c > 0.9) && (c < 1.1)) {//restrict scaling coefficients
1268	+	Vector3d vh = Ph / Mh;
1269	+	Vector3d ah = jzp_ / Mh + vh;
1270	+	Vector3d ahrec = jzp_ / Mh;
1271	+	RealType hNumerator = Kh + targetJzKE_
1272	+	- 0.5 * Mh * ah.lengthSquare();
1273	+	if (hNumerator > 0.0) {
1274	+	RealType hDenominator = Kh - 0.5 * Mh * vh.lengthSquare();
1275	+	if (hDenominator > 0.0) {
1276	+	RealType h = sqrt(hNumerator / hDenominator);
1277	+	if ((h > 0.9) && (h < 1.1)) {
1278	+	// std::cerr << "cold slab scaling coefficient: " << c << "\n";
1279	+	// std::cerr << "hot slab scaling coefficient: " << h <<  "\n";
1280	+	vector<StuntDouble*>::iterator sdi;
1281	+	Vector3d vel;
1282	+	for (sdi = coldBin.begin(); sdi != coldBin.end(); sdi++) {
1283	+	//vel = (*sdi)->getVel();
1284	+	vel = ((*sdi)->getVel() - vc) * c + ac;
1285	+	(*sdi)->setVel(vel);
1286	+	if (rnemdType_ == rnemdShiftScaleVAM) {
1287	+	if ((*sdi)->isDirectional()) {
1288	+	Vector3d angMom = (*sdi)->getJ() * c;
1289	+	(*sdi)->setJ(angMom);
1290	+	}
1291	+	}
1292	+	}
1293	+	for (sdi = hotBin.begin(); sdi != hotBin.end(); sdi++) {
1294	+	//vel = (*sdi)->getVel();
1295	+	vel = ((*sdi)->getVel() - vh) * h + ah;
1296	+	(*sdi)->setVel(vel);
1297	+	if (rnemdType_ == rnemdShiftScaleVAM) {
1298	+	if ((*sdi)->isDirectional()) {
1299	+	Vector3d angMom = (*sdi)->getJ() * h;
1300	+	(*sdi)->setJ(angMom);
1301	+	}
1302	+	}
1303	+	}
1304	+	successfulExchange = true;
1305	+	exchangeSum_ += targetFlux_;
1306	+	// this is a redundant variable for doShiftScale() so that
1307	+	// RNEMD can output one exchange quantity needed in a job.
1308	+	// need a better way to do this.
1309	+	//cerr << "acx =" << ac.x() << "ahx =" << ah.x() << '\n';
1310	+	//cerr << "acy =" << ac.y() << "ahy =" << ah.y() << '\n';
1311	+	//cerr << "acz =" << ac.z() << "ahz =" << ah.z() << '\n';
1312	+	Asum_ += (ahrec.z() - acrec.z());
1313	+	Jsum_ += (jzp_.z()*((1/Mh)+(1/Mc)));
1314	+	AhCount_ = ahrec.z();
1315	+	if (outputAh_) {
1316	+	AhLog_ << time << "   ";
1317	+	AhLog_ << AhCount_;
1318	+	AhLog_ << endl;
1319	+	}
1320	+	}
1321	+	}
1322	+	}
1323	+	}
1324	+	}
1325	+	}
1326	+	}
1327	+	if (successfulExchange != true) {
1328	+	//   sprintf(painCave.errMsg,
1329	+	//              "RNEMD: exchange NOT performed!\n");
1330	+	//   painCave.isFatal = 0;
1331	+	//   painCave.severity = OPENMD_INFO;
1332	+	//   simError();
1333	+	failTrialCount_++;
1334	+	}
1335	+	}
1336	+
1337	+	void RNEMD::doRNEMD() {
1338	+
1339	+	switch(rnemdType_) {
1340	+	case rnemdKineticScale :
1341	+	case rnemdKineticScaleVAM :
1342	+	case rnemdKineticScaleAM :
1343	+	case rnemdPxScale :
1344	+	case rnemdPyScale :
1345	+	case rnemdPzScale :
1346	+	doScale();
1347	+	break;
1348	+	case rnemdKineticSwap :
1349	+	case rnemdPx :
1350	+	case rnemdPy :
1351	+	case rnemdPz :
1352	+	doSwap();
1353	+	break;
1354	+	case rnemdShiftScaleV :
1355	+	case rnemdShiftScaleVAM :
1356	+	doShiftScale();
1357	+	break;
1358	+	case rnemdUnknown :
1359	+	default :
1360	+	break;
1361	+	}
1362	+	}
1363	+
1364	+	void RNEMD::collectData() {
1365	+
1366	+	Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
1367	+	Mat3x3d hmat = currentSnap_->getHmat();
1368	+
1369	+	seleMan_.setSelectionSet(evaluator_.evaluate());
1370	+
1371	+	int selei;
1372	+	StuntDouble* sd;
1373	+	int idx;
1374	+
1375	+	logFrameCount_++;
1376	+
1377	+	// alternative approach, track all molecules instead of only those
1378	+	// selected for scaling/swapping:
1379	+	/*
1380	+	SimInfo::MoleculeIterator miter;
1381	+	vector<StuntDouble*>::iterator iiter;
1382	+	Molecule* mol;
1383	+	StuntDouble* integrableObject;
1384	+	for (mol = info_->beginMolecule(miter); mol != NULL;
1385	+	mol = info_->nextMolecule(miter))
1386	+	integrableObject is essentially sd
1387	+	for (integrableObject = mol->beginIntegrableObject(iiter);
1388	+	integrableObject != NULL;
1389	+	integrableObject = mol->nextIntegrableObject(iiter))
1390	+	*/
1391	+	for (sd = seleMan_.beginSelected(selei); sd != NULL;
1392	+	sd = seleMan_.nextSelected(selei)) {
1393	+
1394		idx = sd->getLocalIndex();
1395
1396		Vector3d pos = sd->getPos();
#	Line 477 | Line 1403 | namespace oopse {
1403		// which bin is this stuntdouble in?
1404		// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)]
1405
1406	<	int binNo = int(nBins_ * (pos.z() / hmat(2,2) + 0.5)) % nBins_;
1407	<
1406	>	int binNo = int(rnemdLogWidth_ * (pos.z() / hmat(2,2) + 0.5)) %
1407	>	rnemdLogWidth_;
1408	>	// no symmetrization allowed due to arbitary rnemdLogWidth_
1409	>	/*
1410	>	if (rnemdLogWidth_ == midBin_ + 1)
1411	>	if (binNo > midBin_)
1412	>	binNo = nBins_ - binNo;
1413	>	*/
1414		RealType mass = sd->getMass();
1415	+	mHist_[binNo] += mass;
1416		Vector3d vel = sd->getVel();
1417		RealType value;
1418	+	//RealType xVal, yVal, zVal;
1419
1420	<	switch(rnemdType_) {
1421	<	case rnemdKinetic :
1422	<
489	<	value = mass * (vel[0]*vel[0] + vel[1]*vel[1] +
490	<	vel[2]*vel[2]);
491	<
492	<	valueCount[binNo] += 3;
1420	>	if (outputTemp_) {
1421	>	value = mass * vel.lengthSquare();
1422	>	tempCount_[binNo] += 3;
1423		if (sd->isDirectional()) {
1424		Vector3d angMom = sd->getJ();
1425		Mat3x3d I = sd->getI();
496	–
1426		if (sd->isLinear()) {
1427		int i = sd->linearAxis();
1428		int j = (i + 1) % 3;
1429		int k = (i + 2) % 3;
1430		value += angMom[j] * angMom[j] / I(j, j) +
1431		angMom[k] * angMom[k] / I(k, k);
1432	<
504	<	valueCount[binNo] +=2;
505	<
1432	>	tempCount_[binNo] +=2;
1433		} else {
1434	<	value += angMom[0]*angMom[0]/I(0, 0)
1435	<	+ angMom[1]*angMom[1]/I(1, 1)
1436	<	+ angMom[2]*angMom[2]/I(2, 2);
1437	<	valueCount[binNo] +=3;
1434	>	value += angMom[0] * angMom[0] / I(0, 0) +
1435	>	angMom[1]*angMom[1]/I(1, 1) +
1436	>	angMom[2]*angMom[2]/I(2, 2);
1437	>	tempCount_[binNo] +=3;
1438		}
1439		}
1440	<	value = value / OOPSEConstant::energyConvert / OOPSEConstant::kb;
1441	<
1442	<	break;
1443	<	case rnemdPx :
1440	>	value = value / PhysicalConstants::energyConvert
1441	>	/ PhysicalConstants::kb;//may move to getStatus()
1442	>	tempHist_[binNo] += value;
1443	>	}
1444	>	if (outputVx_) {
1445		value = mass * vel[0];
1446	<	valueCount[binNo]++;
1447	<	break;
1448	<	case rnemdPy :
1446	>	//vxzCount_[binNo]++;
1447	>	pxzHist_[binNo] += value;
1448	>	}
1449	>	if (outputVy_) {
1450		value = mass * vel[1];
1451	<	valueCount[binNo]++;
1452	<	break;
524	<	case rnemdPz :
525	<	value = mass * vel[2];
526	<	valueCount[binNo]++;
527	<	break;
528	<	case rnemdUnknown :
529	<	default :
530	<	break;
1451	>	//vyzCount_[binNo]++;
1452	>	pyzHist_[binNo] += value;
1453		}
1454	<	valueHist[binNo] += value;
1454	>
1455	>	if (output3DTemp_) {
1456	>	value = mass * vel.x() * vel.x();
1457	>	xTempHist_[binNo] += value;
1458	>	value = mass * vel.y() * vel.y() / PhysicalConstants::energyConvert
1459	>	/ PhysicalConstants::kb;
1460	>	yTempHist_[binNo] += value;
1461	>	value = mass * vel.z() * vel.z() / PhysicalConstants::energyConvert
1462	>	/ PhysicalConstants::kb;
1463	>	zTempHist_[binNo] += value;
1464	>	xyzTempCount_[binNo]++;
1465	>	}
1466	>	if (outputRotTemp_) {
1467	>	if (sd->isDirectional()) {
1468	>	Vector3d angMom = sd->getJ();
1469	>	Mat3x3d I = sd->getI();
1470	>	if (sd->isLinear()) {
1471	>	int i = sd->linearAxis();
1472	>	int j = (i + 1) % 3;
1473	>	int k = (i + 2) % 3;
1474	>	value = angMom[j] * angMom[j] / I(j, j) +
1475	>	angMom[k] * angMom[k] / I(k, k);
1476	>	rotTempCount_[binNo] +=2;
1477	>	} else {
1478	>	value = angMom[0] * angMom[0] / I(0, 0) +
1479	>	angMom[1] * angMom[1] / I(1, 1) +
1480	>	angMom[2] * angMom[2] / I(2, 2);
1481	>	rotTempCount_[binNo] +=3;
1482	>	}
1483	>	}
1484	>	value = value / PhysicalConstants::energyConvert
1485	>	/ PhysicalConstants::kb;//may move to getStatus()
1486	>	rotTempHist_[binNo] += value;
1487	>	}
1488	>	// James put this in.
1489	>	if (outputDen_) {
1490	>	//value = 1.0;
1491	>	DenHist_[binNo] += 1;
1492	>	}
1493	>	if (outputVz_) {
1494	>	value = mass * vel[2];
1495	>	//vyzCount_[binNo]++;
1496	>	pzzHist_[binNo] += value;
1497	>	}
1498		}
1499	+	}
1500
1501	+	void RNEMD::getStarted() {
1502	+	collectData();
1503	+	/*now can output profile in step 0, but might not be useful;
1504	+	Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
1505	+	Stats& stat = currentSnap_->statData;
1506	+	stat[Stats::RNEMD_EXCHANGE_TOTAL] = exchangeSum_;
1507	+	*/
1508	+	//may output a header for the log file here
1509	+	getStatus();
1510	+	}
1511	+
1512	+	void RNEMD::getStatus() {
1513	+
1514	+	Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
1515	+	Stats& stat = currentSnap_->statData;
1516	+	RealType time = currentSnap_->getTime();
1517	+
1518	+	stat[Stats::RNEMD_EXCHANGE_TOTAL] = exchangeSum_;
1519	+	//or to be more meaningful, define another item as exchangeSum_ / time
1520	+	int j;
1521	+
1522		#ifdef IS_MPI
1523
1524		// all processors have the same number of bins, and STL vectors pack their
1525		// arrays, so in theory, this should be safe:
1526
1527	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &valueHist[0],
1528	<	nBins_, MPI::REALTYPE, MPI::SUM);
1529	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &valueCount[0],
1530	<	nBins_, MPI::INT, MPI::SUM);
1531	<
1527	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &mHist_[0],
1528	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1529	>	if (outputTemp_) {
1530	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &tempHist_[0],
1531	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1532	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &tempCount_[0],
1533	>	rnemdLogWidth_, MPI::INT, MPI::SUM);
1534	>	}
1535	>	if (outputVx_) {
1536	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &pxzHist_[0],
1537	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1538	>	//MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &vxzCount_[0],
1539	>	//                        rnemdLogWidth_, MPI::INT, MPI::SUM);
1540	>	}
1541	>	if (outputVy_) {
1542	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &pyzHist_[0],
1543	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1544	>	//MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &vyzCount_[0],
1545	>	//                        rnemdLogWidth_, MPI::INT, MPI::SUM);
1546	>	}
1547	>	if (output3DTemp_) {
1548	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &xTempHist_[0],
1549	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1550	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &yTempHist_[0],
1551	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1552	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &zTempHist_[0],
1553	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1554	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &xyzTempCount_[0],
1555	>	rnemdLogWidth_, MPI::INT, MPI::SUM);
1556	>	}
1557	>	if (outputRotTemp_) {
1558	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &rotTempHist_[0],
1559	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1560	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &rotTempCount_[0],
1561	>	rnemdLogWidth_, MPI::INT, MPI::SUM);
1562	>	}
1563	>	// James put this in
1564	>	if (outputDen_) {
1565	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &DenHist_[0],
1566	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1567	>	}
1568	>	if (outputAh_) {
1569	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &AhCount_,
1570	>	1, MPI::REALTYPE, MPI::SUM);
1571	>	}
1572	>	if (outputVz_) {
1573	>	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &pzzHist_[0],
1574	>	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1575	>	}
1576	>
1577		// If we're the root node, should we print out the results
1578		int worldRank = MPI::COMM_WORLD.Get_rank();
1579		if (worldRank == 0) {
1580		#endif
1581	<
1582	<	std::cout << time;
1583	<	for (int j = 0; j < nBins_; j++)
1584	<	std::cout << "\t" << valueHist[j] / (RealType)valueCount[j];
1585	<	std::cout << "\n";
1586	<
1581	>
1582	>	if (outputTemp_) {
1583	>	tempLog_ << time;
1584	>	for (j = 0; j < rnemdLogWidth_; j++) {
1585	>	tempLog_ << "\t" << tempHist_[j] / (RealType)tempCount_[j];
1586	>	}
1587	>	tempLog_ << endl;
1588	>	}
1589	>	if (outputVx_) {
1590	>	vxzLog_ << time;
1591	>	for (j = 0; j < rnemdLogWidth_; j++) {
1592	>	vxzLog_ << "\t" << pxzHist_[j] / mHist_[j];
1593	>	}
1594	>	vxzLog_ << endl;
1595	>	}
1596	>	if (outputVy_) {
1597	>	vyzLog_ << time;
1598	>	for (j = 0; j < rnemdLogWidth_; j++) {
1599	>	vyzLog_ << "\t" << pyzHist_[j] / mHist_[j];
1600	>	}
1601	>	vyzLog_ << endl;
1602	>	}
1603	>
1604	>	if (output3DTemp_) {
1605	>	RealType temp;
1606	>	xTempLog_ << time;
1607	>	for (j = 0; j < rnemdLogWidth_; j++) {
1608	>	if (outputVx_)
1609	>	xTempHist_[j] -= pxzHist_[j] * pxzHist_[j] / mHist_[j];
1610	>	temp = xTempHist_[j] / (RealType)xyzTempCount_[j]
1611	>	/ PhysicalConstants::energyConvert / PhysicalConstants::kb;
1612	>	xTempLog_ << "\t" << temp;
1613	>	}
1614	>	xTempLog_ << endl;
1615	>	yTempLog_ << time;
1616	>	for (j = 0; j < rnemdLogWidth_; j++) {
1617	>	yTempLog_ << "\t" << yTempHist_[j] / (RealType)xyzTempCount_[j];
1618	>	}
1619	>	yTempLog_ << endl;
1620	>	zTempLog_ << time;
1621	>	for (j = 0; j < rnemdLogWidth_; j++) {
1622	>	zTempLog_ << "\t" << zTempHist_[j] / (RealType)xyzTempCount_[j];
1623	>	}
1624	>	zTempLog_ << endl;
1625	>	}
1626	>	if (outputRotTemp_) {
1627	>	rotTempLog_ << time;
1628	>	for (j = 0; j < rnemdLogWidth_; j++) {
1629	>	rotTempLog_ << "\t" << rotTempHist_[j] / (RealType)rotTempCount_[j];
1630	>	}
1631	>	rotTempLog_ << endl;
1632	>	}
1633	>	// James put this in.
1634	>	Mat3x3d hmat = currentSnap_->getHmat();
1635	>	if (outputDen_) {
1636	>	denLog_ << time;
1637	>	for (j = 0; j < rnemdLogWidth_; j++) {
1638	>
1639	>	RealType binVol = hmat(0,0) * hmat(1,1) * (hmat(2,2) / float(nBins_));
1640	>	denLog_ << "\t" << DenHist_[j] / (float(logFrameCount_) * binVol);
1641	>	}
1642	>	denLog_ << endl;
1643	>	}
1644	>	if (outputVz_) {
1645	>	vzzLog_ << time;
1646	>	for (j = 0; j < rnemdLogWidth_; j++) {
1647	>	vzzLog_ << "\t" << pzzHist_[j] / mHist_[j];
1648	>	}
1649	>	vzzLog_ << endl;
1650	>	}
1651		#ifdef IS_MPI
1652		}
1653		#endif
1654	+
1655	+	for (j = 0; j < rnemdLogWidth_; j++) {
1656	+	mHist_[j] = 0.0;
1657	+	}
1658	+	if (outputTemp_)
1659	+	for (j = 0; j < rnemdLogWidth_; j++) {
1660	+	tempCount_[j] = 0;
1661	+	tempHist_[j] = 0.0;
1662	+	}
1663	+	if (outputVx_)
1664	+	for (j = 0; j < rnemdLogWidth_; j++) {
1665	+	//pxzCount_[j] = 0;
1666	+	pxzHist_[j] = 0.0;
1667	+	}
1668	+	if (outputVy_)
1669	+	for (j = 0; j < rnemdLogWidth_; j++) {
1670	+	//pyzCount_[j] = 0;
1671	+	pyzHist_[j] = 0.0;
1672	+	}
1673	+
1674	+	if (output3DTemp_)
1675	+	for (j = 0; j < rnemdLogWidth_; j++) {
1676	+	xTempHist_[j] = 0.0;
1677	+	yTempHist_[j] = 0.0;
1678	+	zTempHist_[j] = 0.0;
1679	+	xyzTempCount_[j] = 0;
1680	+	}
1681	+	if (outputRotTemp_)
1682	+	for (j = 0; j < rnemdLogWidth_; j++) {
1683	+	rotTempCount_[j] = 0;
1684	+	rotTempHist_[j] = 0.0;
1685	+	}
1686	+	// James put this in
1687	+	if (outputDen_)
1688	+	for (j = 0; j < rnemdLogWidth_; j++) {
1689	+	//pyzCount_[j] = 0;
1690	+	DenHist_[j] = 0.0;
1691	+	}
1692	+	if (outputVz_)
1693	+	for (j = 0; j < rnemdLogWidth_; j++) {
1694	+	//pyzCount_[j] = 0;
1695	+	pzzHist_[j] = 0.0;
1696	+	}
1697	+	// reset the counter
1698	+
1699	+	Numcount_++;
1700	+	if (Numcount_ > int(runTime_/statusTime_))
1701	+	cerr << "time =" << time << "  Asum =" << Asum_ << '\n';
1702	+	if (Numcount_ > int(runTime_/statusTime_))
1703	+	cerr << "time =" << time << "  Jsum =" << Jsum_ << '\n';
1704	+
1705	+	logFrameCount_ = 0;
1706		}
1707		}
1708	+

Comparing:
trunk/src/integrators/RNEMD.cpp (property svn:keywords), Revision 1350 by gezelter, Thu May 21 18:56:45 2009 UTC vs.
branches/development/src/rnemd/RNEMD.cpp (property svn:keywords), Revision 1731 by gezelter, Thu May 31 12:25:30 2012 UTC

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