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root/OpenMD/trunk/src/rnemd/RNEMD.cpp

Comparing:
branches/development/src/integrators/RNEMD.cpp (file contents), Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC vs.
trunk/src/rnemd/RNEMD.cpp (file contents), Revision 2068 by gezelter, Thu Mar 5 15:40:58 2015 UTC

#	Line 35 | Line 35
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).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39		* [4]  Vardeman & Gezelter, in progress (2009).
40		*/
41	+	#ifdef IS_MPI
42	+	#include <mpi.h>
43	+	#endif
44
45		#include <cmath>
46	<	#include "integrators/RNEMD.hpp"
46	>	#include <sstream>
47	>	#include <string>
48	>
49	>	#include "rnemd/RNEMD.hpp"
50		#include "math/Vector3.hpp"
51		#include "math/Vector.hpp"
52		#include "math/SquareMatrix3.hpp"
#	Line 49 | Line 55
55		#include "primitives/StuntDouble.hpp"
56		#include "utils/PhysicalConstants.hpp"
57		#include "utils/Tuple.hpp"
58	+	#include "brains/Thermo.hpp"
59	+	#include "math/ConvexHull.hpp"
60
61	<	#ifndef IS_MPI
62	<	#include "math/SeqRandNumGen.hpp"
63	<	#else
56	<	#include "math/ParallelRandNumGen.hpp"
57	<	#include <mpi.h>
61	>	#ifdef _MSC_VER
62	>	#define isnan(x) _isnan((x))
63	>	#define isinf(x) (!_finite(x) && !_isnan(x))
64		#endif
65
66		#define HONKING_LARGE_VALUE 1.0e10
#	Line 63 | Line 69 | namespace OpenMD {
69		namespace OpenMD {
70
71		RNEMD::RNEMD(SimInfo* info) : info_(info), evaluator_(info), seleMan_(info),
72	+	evaluatorA_(info), seleManA_(info),
73	+	commonA_(info), evaluatorB_(info),
74	+	seleManB_(info), commonB_(info),
75	+	hasData_(false), hasDividingArea_(false),
76		usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {
77
78	+	trialCount_ = 0;
79		failTrialCount_ = 0;
80		failRootCount_ = 0;
81
82	<	int seedValue;
83	<	Globals * simParams = info->getSimParams();
82	>	Globals* simParams = info->getSimParams();
83	>	RNEMDParameters* rnemdParams = simParams->getRNEMDParameters();
84
85	<	stringToEnumMap_["KineticSwap"] = rnemdKineticSwap;
86	<	stringToEnumMap_["KineticScale"] = rnemdKineticScale;
76	<	stringToEnumMap_["KineticScaleVAM"] = rnemdKineticScaleVAM;
77	<	stringToEnumMap_["KineticScaleAM"] = rnemdKineticScaleAM;
78	<	stringToEnumMap_["PxScale"] = rnemdPxScale;
79	<	stringToEnumMap_["PyScale"] = rnemdPyScale;
80	<	stringToEnumMap_["PzScale"] = rnemdPzScale;
81	<	stringToEnumMap_["Px"] = rnemdPx;
82	<	stringToEnumMap_["Py"] = rnemdPy;
83	<	stringToEnumMap_["Pz"] = rnemdPz;
84	<	stringToEnumMap_["ShiftScaleV"] = rnemdShiftScaleV;
85	<	stringToEnumMap_["ShiftScaleVAM"] = rnemdShiftScaleVAM;
86	<	stringToEnumMap_["Unknown"] = rnemdUnknown;
85	>	doRNEMD_ = rnemdParams->getUseRNEMD();
86	>	if (!doRNEMD_) return;
87
88	<	rnemdObjectSelection_ = simParams->getRNEMD_objectSelection();
89	<	evaluator_.loadScriptString(rnemdObjectSelection_);
90	<	seleMan_.setSelectionSet(evaluator_.evaluate());
88	>	stringToMethod_["Swap"]  = rnemdSwap;
89	>	stringToMethod_["NIVS"]  = rnemdNIVS;
90	>	stringToMethod_["VSS"]   = rnemdVSS;
91
92	<	// do some sanity checking
92	>	stringToFluxType_["KE"]  = rnemdKE;
93	>	stringToFluxType_["Px"]  = rnemdPx;
94	>	stringToFluxType_["Py"]  = rnemdPy;
95	>	stringToFluxType_["Pz"]  = rnemdPz;
96	>	stringToFluxType_["Pvector"]  = rnemdPvector;
97	>	stringToFluxType_["Lx"]  = rnemdLx;
98	>	stringToFluxType_["Ly"]  = rnemdLy;
99	>	stringToFluxType_["Lz"]  = rnemdLz;
100	>	stringToFluxType_["Lvector"]  = rnemdLvector;
101	>	stringToFluxType_["KE+Px"]  = rnemdKePx;
102	>	stringToFluxType_["KE+Py"]  = rnemdKePy;
103	>	stringToFluxType_["KE+Pvector"]  = rnemdKePvector;
104	>	stringToFluxType_["KE+Lx"]  = rnemdKeLx;
105	>	stringToFluxType_["KE+Ly"]  = rnemdKeLy;
106	>	stringToFluxType_["KE+Lz"]  = rnemdKeLz;
107	>	stringToFluxType_["KE+Lvector"]  = rnemdKeLvector;
108
109	<	int selectionCount = seleMan_.getSelectionCount();
110	<	int nIntegrable = info->getNGlobalIntegrableObjects();
109	>	runTime_ = simParams->getRunTime();
110	>	statusTime_ = simParams->getStatusTime();
111
112	<	if (selectionCount > nIntegrable) {
112	>	const string methStr = rnemdParams->getMethod();
113	>	bool hasFluxType = rnemdParams->haveFluxType();
114	>
115	>	rnemdObjectSelection_ = rnemdParams->getObjectSelection();
116	>
117	>	string fluxStr;
118	>	if (hasFluxType) {
119	>	fluxStr = rnemdParams->getFluxType();
120	>	} else {
121		sprintf(painCave.errMsg,
122	<	"RNEMD: The current RNEMD_objectSelection,\n"
123	<	"\t\t%s\n"
124	<	"\thas resulted in %d selected objects.  However,\n"
125	<	"\tthe total number of integrable objects in the system\n"
126	<	"\tis only %d.  This is almost certainly not what you want\n"
127	<	"\tto do.  A likely cause of this is forgetting the _RB_0\n"
128	<	"\tselector in the selection script!\n",
106	<	rnemdObjectSelection_.c_str(),
107	<	selectionCount, nIntegrable);
108	<	painCave.isFatal = 0;
109	<	painCave.severity = OPENMD_WARNING;
122	>	"RNEMD: No fluxType was set in the md file.  This parameter,\n"
123	>	"\twhich must be one of the following values:\n"
124	>	"\tKE, Px, Py, Pz, Pvector, Lx, Ly, Lz, Lvector,\n"
125	>	"\tKE+Px, KE+Py, KE+Pvector, KE+Lx, KE+Ly, KE+Lz, KE+Lvector\n"
126	>	"\tmust be set to use RNEMD\n");
127	>	painCave.isFatal = 1;
128	>	painCave.severity = OPENMD_ERROR;
129		simError();
130		}
131	+
132	+	bool hasKineticFlux = rnemdParams->haveKineticFlux();
133	+	bool hasMomentumFlux = rnemdParams->haveMomentumFlux();
134	+	bool hasMomentumFluxVector = rnemdParams->haveMomentumFluxVector();
135	+	bool hasAngularMomentumFlux = rnemdParams->haveAngularMomentumFlux();
136	+	bool hasAngularMomentumFluxVector = rnemdParams->haveAngularMomentumFluxVector();
137	+	hasSelectionA_ = rnemdParams->haveSelectionA();
138	+	hasSelectionB_ = rnemdParams->haveSelectionB();
139	+	bool hasSlabWidth = rnemdParams->haveSlabWidth();
140	+	bool hasSlabACenter = rnemdParams->haveSlabACenter();
141	+	bool hasSlabBCenter = rnemdParams->haveSlabBCenter();
142	+	bool hasSphereARadius = rnemdParams->haveSphereARadius();
143	+	hasSphereBRadius_ = rnemdParams->haveSphereBRadius();
144	+	bool hasCoordinateOrigin = rnemdParams->haveCoordinateOrigin();
145	+	bool hasOutputFileName = rnemdParams->haveOutputFileName();
146	+	bool hasOutputFields = rnemdParams->haveOutputFields();
147
148	<	const string st = simParams->getRNEMD_exchangeType();
148	>	map<string, RNEMDMethod>::iterator i;
149	>	i = stringToMethod_.find(methStr);
150	>	if (i != stringToMethod_.end())
151	>	rnemdMethod_ = i->second;
152	>	else {
153	>	sprintf(painCave.errMsg,
154	>	"RNEMD: The current method,\n"
155	>	"\t\t%s is not one of the recognized\n"
156	>	"\texchange methods: Swap, NIVS, or VSS\n",
157	>	methStr.c_str());
158	>	painCave.isFatal = 1;
159	>	painCave.severity = OPENMD_ERROR;
160	>	simError();
161	>	}
162
163	<	map<string, RNEMDTypeEnum>::iterator i;
164	<	i = stringToEnumMap_.find(st);
165	<	rnemdType_ = (i == stringToEnumMap_.end()) ? RNEMD::rnemdUnknown : i->second;
166	<	if (rnemdType_ == rnemdUnknown) {
163	>	map<string, RNEMDFluxType>::iterator j;
164	>	j = stringToFluxType_.find(fluxStr);
165	>	if (j != stringToFluxType_.end())
166	>	rnemdFluxType_ = j->second;
167	>	else {
168		sprintf(painCave.errMsg,
169	<	"RNEMD: The current RNEMD_exchangeType,\n"
169	>	"RNEMD: The current fluxType,\n"
170		"\t\t%s\n"
171	<	"\tis not one of the recognized exchange types.\n",
172	<	st.c_str());
171	>	"\tis not one of the recognized flux types.\n",
172	>	fluxStr.c_str());
173		painCave.isFatal = 1;
174		painCave.severity = OPENMD_ERROR;
175		simError();
176		}
128	–
129	–	outputTemp_ = false;
130	–	if (simParams->haveRNEMD_outputTemperature()) {
131	–	outputTemp_ = simParams->getRNEMD_outputTemperature();
132	–	} else if ((rnemdType_ == rnemdKineticSwap) ||
133	–	(rnemdType_ == rnemdKineticScale) ||
134	–	(rnemdType_ == rnemdKineticScaleVAM) ||
135	–	(rnemdType_ == rnemdKineticScaleAM)) {
136	–	outputTemp_ = true;
137	–	}
138	–	outputVx_ = false;
139	–	if (simParams->haveRNEMD_outputVx()) {
140	–	outputVx_ = simParams->getRNEMD_outputVx();
141	–	} else if ((rnemdType_ == rnemdPx) || (rnemdType_ == rnemdPxScale)) {
142	–	outputVx_ = true;
143	–	}
144	–	outputVy_ = false;
145	–	if (simParams->haveRNEMD_outputVy()) {
146	–	outputVy_ = simParams->getRNEMD_outputVy();
147	–	} else if ((rnemdType_ == rnemdPy) || (rnemdType_ == rnemdPyScale)) {
148	–	outputVy_ = true;
149	–	}
150	–	output3DTemp_ = false;
151	–	if (simParams->haveRNEMD_outputXyzTemperature()) {
152	–	output3DTemp_ = simParams->getRNEMD_outputXyzTemperature();
153	–	}
154	–	outputRotTemp_ = false;
155	–	if (simParams->haveRNEMD_outputRotTemperature()) {
156	–	outputRotTemp_ = simParams->getRNEMD_outputRotTemperature();
157	–	}
177
178	<	#ifdef IS_MPI
179	<	if (worldRank == 0) {
180	<	#endif
181	<
182	<	//may have rnemdWriter separately
183	<	string rnemdFileName;
184	<
185	<	if (outputTemp_) {
186	<	rnemdFileName = "temperature.log";
187	<	tempLog_.open(rnemdFileName.c_str());
178	>	bool methodFluxMismatch = false;
179	>	bool hasCorrectFlux = false;
180	>	switch(rnemdMethod_) {
181	>	case rnemdSwap:
182	>	switch (rnemdFluxType_) {
183	>	case rnemdKE:
184	>	hasCorrectFlux = hasKineticFlux;
185	>	break;
186	>	case rnemdPx:
187	>	case rnemdPy:
188	>	case rnemdPz:
189	>	hasCorrectFlux = hasMomentumFlux;
190	>	break;
191	>	default :
192	>	methodFluxMismatch = true;
193	>	break;
194		}
195	<	if (outputVx_) {
196	<	rnemdFileName = "velocityX.log";
197	<	vxzLog_.open(rnemdFileName.c_str());
195	>	break;
196	>	case rnemdNIVS:
197	>	switch (rnemdFluxType_) {
198	>	case rnemdKE:
199	>	case rnemdRotKE:
200	>	case rnemdFullKE:
201	>	hasCorrectFlux = hasKineticFlux;
202	>	break;
203	>	case rnemdPx:
204	>	case rnemdPy:
205	>	case rnemdPz:
206	>	hasCorrectFlux = hasMomentumFlux;
207	>	break;
208	>	case rnemdKePx:
209	>	case rnemdKePy:
210	>	hasCorrectFlux = hasMomentumFlux && hasKineticFlux;
211	>	break;
212	>	default:
213	>	methodFluxMismatch = true;
214	>	break;
215		}
216	<	if (outputVy_) {
217	<	rnemdFileName = "velocityY.log";
218	<	vyzLog_.open(rnemdFileName.c_str());
219	<	}
220	<
221	<	if (output3DTemp_) {
222	<	rnemdFileName = "temperatureX.log";
223	<	xTempLog_.open(rnemdFileName.c_str());
224	<	rnemdFileName = "temperatureY.log";
225	<	yTempLog_.open(rnemdFileName.c_str());
226	<	rnemdFileName = "temperatureZ.log";
227	<	zTempLog_.open(rnemdFileName.c_str());
228	<	}
229	<	if (outputRotTemp_) {
230	<	rnemdFileName = "temperatureR.log";
231	<	rotTempLog_.open(rnemdFileName.c_str());
232	<	}
233	<
234	<	#ifdef IS_MPI
235	<	}
236	<	#endif
237	<
238	<	set_RNEMD_exchange_time(simParams->getRNEMD_exchangeTime());
239	<	set_RNEMD_nBins(simParams->getRNEMD_nBins());
240	<	midBin_ = nBins_ / 2;
241	<	if (simParams->haveRNEMD_binShift()) {
242	<	if (simParams->getRNEMD_binShift()) {
243	<	zShift_ = 0.5 / (RealType)(nBins_);
244	<	} else {
245	<	zShift_ = 0.0;
216	>	break;
217	>	case rnemdVSS:
218	>	switch (rnemdFluxType_) {
219	>	case rnemdKE:
220	>	case rnemdRotKE:
221	>	case rnemdFullKE:
222	>	hasCorrectFlux = hasKineticFlux;
223	>	break;
224	>	case rnemdPx:
225	>	case rnemdPy:
226	>	case rnemdPz:
227	>	hasCorrectFlux = hasMomentumFlux;
228	>	break;
229	>	case rnemdLx:
230	>	case rnemdLy:
231	>	case rnemdLz:
232	>	hasCorrectFlux = hasAngularMomentumFlux;
233	>	break;
234	>	case rnemdPvector:
235	>	hasCorrectFlux = hasMomentumFluxVector;
236	>	break;
237	>	case rnemdLvector:
238	>	hasCorrectFlux = hasAngularMomentumFluxVector;
239	>	break;
240	>	case rnemdKePx:
241	>	case rnemdKePy:
242	>	hasCorrectFlux = hasMomentumFlux && hasKineticFlux;
243	>	break;
244	>	case rnemdKeLx:
245	>	case rnemdKeLy:
246	>	case rnemdKeLz:
247	>	hasCorrectFlux = hasAngularMomentumFlux && hasKineticFlux;
248	>	break;
249	>	case rnemdKePvector:
250	>	hasCorrectFlux = hasMomentumFluxVector && hasKineticFlux;
251	>	break;
252	>	case rnemdKeLvector:
253	>	hasCorrectFlux = hasAngularMomentumFluxVector && hasKineticFlux;
254	>	break;
255	>	default:
256	>	methodFluxMismatch = true;
257	>	break;
258		}
259	<	} else {
260	<	zShift_ = 0.0;
259	>	default:
260	>	break;
261		}
208	–	//cerr << "I shift slabs by " << zShift_ << " Lz\n";
209	–	//shift slabs by half slab width, maybe useful in heterogeneous systems
210	–	//set to 0.0 if not using it; N/A in status output yet
211	–	if (simParams->haveRNEMD_logWidth()) {
212	–	set_RNEMD_logWidth(simParams->getRNEMD_logWidth());
213	–	/*arbitary rnemdLogWidth_, no checking;
214	–	if (rnemdLogWidth_ != nBins_ && rnemdLogWidth_ != midBin_ + 1) {
215	–	cerr << "WARNING! RNEMD_logWidth has abnormal value!\n";
216	–	cerr << "Automaically set back to default.\n";
217	–	rnemdLogWidth_ = nBins_;
218	–	}*/
219	–	} else {
220	–	set_RNEMD_logWidth(nBins_);
221	–	}
222	–	tempHist_.resize(rnemdLogWidth_, 0.0);
223	–	tempCount_.resize(rnemdLogWidth_, 0);
224	–	pxzHist_.resize(rnemdLogWidth_, 0.0);
225	–	//vxzCount_.resize(rnemdLogWidth_, 0);
226	–	pyzHist_.resize(rnemdLogWidth_, 0.0);
227	–	//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);
263	>	if (methodFluxMismatch) {
264	>	sprintf(painCave.errMsg,
265	>	"RNEMD: The current method,\n"
266	>	"\t\t%s\n"
267	>	"\tcannot be used with the current flux type, %s\n",
268	>	methStr.c_str(), fluxStr.c_str());
269	>	painCave.isFatal = 1;
270	>	painCave.severity = OPENMD_ERROR;
271	>	simError();
272	>	}
273	>	if (!hasCorrectFlux) {
274	>	sprintf(painCave.errMsg,
275	>	"RNEMD: The current method, %s, and flux type, %s,\n"
276	>	"\tdid not have the correct flux value specified. Options\n"
277	>	"\tinclude: kineticFlux, momentumFlux, angularMomentumFlux,\n"
278	>	"\tmomentumFluxVector, and angularMomentumFluxVector.\n",
279	>	methStr.c_str(), fluxStr.c_str());
280	>	painCave.isFatal = 1;
281	>	painCave.severity = OPENMD_ERROR;
282	>	simError();
283	>	}
284
285	<	set_RNEMD_exchange_total(0.0);
286	<	if (simParams->haveRNEMD_targetFlux()) {
287	<	set_RNEMD_target_flux(simParams->getRNEMD_targetFlux());
285	>	if (hasKineticFlux) {
286	>	// convert the kcal / mol / Angstroms^2 / fs values in the md file
287	>	// into  amu / fs^3:
288	>	kineticFlux_ = rnemdParams->getKineticFlux()
289	>	* PhysicalConstants::energyConvert;
290		} else {
291	<	set_RNEMD_target_flux(0.0);
291	>	kineticFlux_ = 0.0;
292		}
293	<	if (simParams->haveRNEMD_targetJzKE()) {
294	<	set_RNEMD_target_JzKE(simParams->getRNEMD_targetJzKE());
293	>	if (hasMomentumFluxVector) {
294	>	std::vector<RealType> mf = rnemdParams->getMomentumFluxVector();
295	>	if (mf.size() != 3) {
296	>	sprintf(painCave.errMsg,
297	>	"RNEMD: Incorrect number of parameters specified for momentumFluxVector.\n"
298	>	"\tthere should be 3 parameters, but %lu were specified.\n",
299	>	mf.size());
300	>	painCave.isFatal = 1;
301	>	simError();
302	>	}
303	>	momentumFluxVector_.x() = mf[0];
304	>	momentumFluxVector_.y() = mf[1];
305	>	momentumFluxVector_.z() = mf[2];
306		} else {
307	<	set_RNEMD_target_JzKE(0.0);
307	>	momentumFluxVector_ = V3Zero;
308	>	if (hasMomentumFlux) {
309	>	RealType momentumFlux = rnemdParams->getMomentumFlux();
310	>	switch (rnemdFluxType_) {
311	>	case rnemdPx:
312	>	momentumFluxVector_.x() = momentumFlux;
313	>	break;
314	>	case rnemdPy:
315	>	momentumFluxVector_.y() = momentumFlux;
316	>	break;
317	>	case rnemdPz:
318	>	momentumFluxVector_.z() = momentumFlux;
319	>	break;
320	>	case rnemdKePx:
321	>	momentumFluxVector_.x() = momentumFlux;
322	>	break;
323	>	case rnemdKePy:
324	>	momentumFluxVector_.y() = momentumFlux;
325	>	break;
326	>	default:
327	>	break;
328	>	}
329	>	}
330		}
331	<	if (simParams->haveRNEMD_targetJzpx()) {
332	<	set_RNEMD_target_jzpx(simParams->getRNEMD_targetJzpx());
331	>	if (hasAngularMomentumFluxVector) {
332	>	std::vector<RealType> amf = rnemdParams->getAngularMomentumFluxVector();
333	>	if (amf.size() != 3) {
334	>	sprintf(painCave.errMsg,
335	>	"RNEMD: Incorrect number of parameters specified for angularMomentumFluxVector.\n"
336	>	"\tthere should be 3 parameters, but %lu were specified.\n",
337	>	amf.size());
338	>	painCave.isFatal = 1;
339	>	simError();
340	>	}
341	>	angularMomentumFluxVector_.x() = amf[0];
342	>	angularMomentumFluxVector_.y() = amf[1];
343	>	angularMomentumFluxVector_.z() = amf[2];
344		} else {
345	<	set_RNEMD_target_jzpx(0.0);
345	>	angularMomentumFluxVector_ = V3Zero;
346	>	if (hasAngularMomentumFlux) {
347	>	RealType angularMomentumFlux = rnemdParams->getAngularMomentumFlux();
348	>	switch (rnemdFluxType_) {
349	>	case rnemdLx:
350	>	angularMomentumFluxVector_.x() = angularMomentumFlux;
351	>	break;
352	>	case rnemdLy:
353	>	angularMomentumFluxVector_.y() = angularMomentumFlux;
354	>	break;
355	>	case rnemdLz:
356	>	angularMomentumFluxVector_.z() = angularMomentumFlux;
357	>	break;
358	>	case rnemdKeLx:
359	>	angularMomentumFluxVector_.x() = angularMomentumFlux;
360	>	break;
361	>	case rnemdKeLy:
362	>	angularMomentumFluxVector_.y() = angularMomentumFlux;
363	>	break;
364	>	case rnemdKeLz:
365	>	angularMomentumFluxVector_.z() = angularMomentumFlux;
366	>	break;
367	>	default:
368	>	break;
369	>	}
370	>	}
371		}
372	<	jzp_.x() = targetJzpx_;
373	<	njzp_.x() = -targetJzpx_;
374	<	if (simParams->haveRNEMD_targetJzpy()) {
375	<	set_RNEMD_target_jzpy(simParams->getRNEMD_targetJzpy());
372	>
373	>	if (hasCoordinateOrigin) {
374	>	std::vector<RealType> co = rnemdParams->getCoordinateOrigin();
375	>	if (co.size() != 3) {
376	>	sprintf(painCave.errMsg,
377	>	"RNEMD: Incorrect number of parameters specified for coordinateOrigin.\n"
378	>	"\tthere should be 3 parameters, but %lu were specified.\n",
379	>	co.size());
380	>	painCave.isFatal = 1;
381	>	simError();
382	>	}
383	>	coordinateOrigin_.x() = co[0];
384	>	coordinateOrigin_.y() = co[1];
385	>	coordinateOrigin_.z() = co[2];
386		} else {
387	<	set_RNEMD_target_jzpy(0.0);
387	>	coordinateOrigin_ = V3Zero;
388		}
389	<	jzp_.y() = targetJzpy_;
390	<	njzp_.y() = -targetJzpy_;
391	<	if (simParams->haveRNEMD_targetJzpz()) {
392	<	set_RNEMD_target_jzpz(simParams->getRNEMD_targetJzpz());
393	<	} else {
394	<	set_RNEMD_target_jzpz(0.0);
389	>
390	>	// do some sanity checking
391	>
392	>	int selectionCount = seleMan_.getSelectionCount();
393	>	int nIntegrable = info->getNGlobalIntegrableObjects();
394	>	if (selectionCount > nIntegrable) {
395	>	sprintf(painCave.errMsg,
396	>	"RNEMD: The current objectSelection,\n"
397	>	"\t\t%s\n"
398	>	"\thas resulted in %d selected objects.  However,\n"
399	>	"\tthe total number of integrable objects in the system\n"
400	>	"\tis only %d.  This is almost certainly not what you want\n"
401	>	"\tto do.  A likely cause of this is forgetting the _RB_0\n"
402	>	"\tselector in the selection script!\n",
403	>	rnemdObjectSelection_.c_str(),
404	>	selectionCount, nIntegrable);
405	>	painCave.isFatal = 0;
406	>	painCave.severity = OPENMD_WARNING;
407	>	simError();
408	>	}
409	>
410	>	areaAccumulator_ = new Accumulator();
411	>
412	>	nBins_ = rnemdParams->getOutputBins();
413	>	binWidth_ = rnemdParams->getOutputBinWidth();
414	>
415	>	data_.resize(RNEMD::ENDINDEX);
416	>	OutputData z;
417	>	z.units =  "Angstroms";
418	>	z.title =  "Z";
419	>	z.dataType = "RealType";
420	>	z.accumulator.reserve(nBins_);
421	>	for (int i = 0; i < nBins_; i++)
422	>	z.accumulator.push_back( new Accumulator() );
423	>	data_[Z] = z;
424	>	outputMap_["Z"] =  Z;
425	>
426	>	OutputData r;
427	>	r.units =  "Angstroms";
428	>	r.title =  "R";
429	>	r.dataType = "RealType";
430	>	r.accumulator.reserve(nBins_);
431	>	for (int i = 0; i < nBins_; i++)
432	>	r.accumulator.push_back( new Accumulator() );
433	>	data_[R] = r;
434	>	outputMap_["R"] =  R;
435	>
436	>	OutputData temperature;
437	>	temperature.units =  "K";
438	>	temperature.title =  "Temperature";
439	>	temperature.dataType = "RealType";
440	>	temperature.accumulator.reserve(nBins_);
441	>	for (int i = 0; i < nBins_; i++)
442	>	temperature.accumulator.push_back( new Accumulator() );
443	>	data_[TEMPERATURE] = temperature;
444	>	outputMap_["TEMPERATURE"] =  TEMPERATURE;
445	>
446	>	OutputData velocity;
447	>	velocity.units = "angstroms/fs";
448	>	velocity.title =  "Velocity";
449	>	velocity.dataType = "Vector3d";
450	>	velocity.accumulator.reserve(nBins_);
451	>	for (int i = 0; i < nBins_; i++)
452	>	velocity.accumulator.push_back( new VectorAccumulator() );
453	>	data_[VELOCITY] = velocity;
454	>	outputMap_["VELOCITY"] = VELOCITY;
455	>
456	>	OutputData angularVelocity;
457	>	angularVelocity.units = "angstroms^2/fs";
458	>	angularVelocity.title =  "AngularVelocity";
459	>	angularVelocity.dataType = "Vector3d";
460	>	angularVelocity.accumulator.reserve(nBins_);
461	>	for (int i = 0; i < nBins_; i++)
462	>	angularVelocity.accumulator.push_back( new VectorAccumulator() );
463	>	data_[ANGULARVELOCITY] = angularVelocity;
464	>	outputMap_["ANGULARVELOCITY"] = ANGULARVELOCITY;
465	>
466	>	OutputData density;
467	>	density.units =  "g cm^-3";
468	>	density.title =  "Density";
469	>	density.dataType = "RealType";
470	>	density.accumulator.reserve(nBins_);
471	>	for (int i = 0; i < nBins_; i++)
472	>	density.accumulator.push_back( new Accumulator() );
473	>	data_[DENSITY] = density;
474	>	outputMap_["DENSITY"] =  DENSITY;
475	>
476	>	if (hasOutputFields) {
477	>	parseOutputFileFormat(rnemdParams->getOutputFields());
478	>	} else {
479	>	if (usePeriodicBoundaryConditions_)
480	>	outputMask_.set(Z);
481	>	else
482	>	outputMask_.set(R);
483	>	switch (rnemdFluxType_) {
484	>	case rnemdKE:
485	>	case rnemdRotKE:
486	>	case rnemdFullKE:
487	>	outputMask_.set(TEMPERATURE);
488	>	break;
489	>	case rnemdPx:
490	>	case rnemdPy:
491	>	outputMask_.set(VELOCITY);
492	>	break;
493	>	case rnemdPz:
494	>	case rnemdPvector:
495	>	outputMask_.set(VELOCITY);
496	>	outputMask_.set(DENSITY);
497	>	break;
498	>	case rnemdLx:
499	>	case rnemdLy:
500	>	case rnemdLz:
501	>	case rnemdLvector:
502	>	outputMask_.set(ANGULARVELOCITY);
503	>	break;
504	>	case rnemdKeLx:
505	>	case rnemdKeLy:
506	>	case rnemdKeLz:
507	>	case rnemdKeLvector:
508	>	outputMask_.set(TEMPERATURE);
509	>	outputMask_.set(ANGULARVELOCITY);
510	>	break;
511	>	case rnemdKePx:
512	>	case rnemdKePy:
513	>	outputMask_.set(TEMPERATURE);
514	>	outputMask_.set(VELOCITY);
515	>	break;
516	>	case rnemdKePvector:
517	>	outputMask_.set(TEMPERATURE);
518	>	outputMask_.set(VELOCITY);
519	>	outputMask_.set(DENSITY);
520	>	break;
521	>	default:
522	>	break;
523	>	}
524		}
525	<	jzp_.z() = targetJzpz_;
526	<	njzp_.z() = -targetJzpz_;
527	<
528	<	#ifndef IS_MPI
529	<	if (simParams->haveSeed()) {
530	<	seedValue = simParams->getSeed();
531	<	randNumGen_ = new SeqRandNumGen(seedValue);
532	<	}else {
533	<	randNumGen_ = new SeqRandNumGen();
534	<	}
535	<	#else
536	<	if (simParams->haveSeed()) {
537	<	seedValue = simParams->getSeed();
538	<	randNumGen_ = new ParallelRandNumGen(seedValue);
539	<	}else {
540	<	randNumGen_ = new ParallelRandNumGen();
541	<	}
542	<	#endif
525	>
526	>	if (hasOutputFileName) {
527	>	rnemdFileName_ = rnemdParams->getOutputFileName();
528	>	} else {
529	>	rnemdFileName_ = getPrefix(info->getFinalConfigFileName()) + ".rnemd";
530	>	}
531	>
532	>	exchangeTime_ = rnemdParams->getExchangeTime();
533	>
534	>	Snapshot* currentSnap_ = info->getSnapshotManager()->getCurrentSnapshot();
535	>	// total exchange sums are zeroed out at the beginning:
536	>
537	>	kineticExchange_ = 0.0;
538	>	momentumExchange_ = V3Zero;
539	>	angularMomentumExchange_ = V3Zero;
540	>
541	>	std::ostringstream selectionAstream;
542	>	std::ostringstream selectionBstream;
543	>
544	>	if (hasSelectionA_) {
545	>	selectionA_ = rnemdParams->getSelectionA();
546	>	} else {
547	>	if (usePeriodicBoundaryConditions_) {
548	>	Mat3x3d hmat = currentSnap_->getHmat();
549	>
550	>	if (hasSlabWidth)
551	>	slabWidth_ = rnemdParams->getSlabWidth();
552	>	else
553	>	slabWidth_ = hmat(2,2) / 10.0;
554	>
555	>	if (hasSlabACenter)
556	>	slabACenter_ = rnemdParams->getSlabACenter();
557	>	else
558	>	slabACenter_ = 0.0;
559	>
560	>	selectionAstream << "select wrappedz > "
561	>	<< slabACenter_ - 0.5*slabWidth_
562	>	<<  " && wrappedz < "
563	>	<< slabACenter_ + 0.5*slabWidth_;
564	>	selectionA_ = selectionAstream.str();
565	>	} else {
566	>	if (hasSphereARadius)
567	>	sphereARadius_ = rnemdParams->getSphereARadius();
568	>	else {
569	>	// use an initial guess to the size of the inner slab to be 1/10 the
570	>	// radius of an approximately spherical hull:
571	>	Thermo thermo(info);
572	>	RealType hVol = thermo.getHullVolume();
573	>	sphereARadius_ = 0.1 * pow((3.0 * hVol / (4.0 * M_PI)), 1.0/3.0);
574	>	}
575	>	selectionAstream << "select r < " << sphereARadius_;
576	>	selectionA_ = selectionAstream.str();
577	>	}
578	>	}
579	>
580	>	if (hasSelectionB_) {
581	>	selectionB_ = rnemdParams->getSelectionB();
582	>
583	>	} else {
584	>	if (usePeriodicBoundaryConditions_) {
585	>	Mat3x3d hmat = currentSnap_->getHmat();
586	>
587	>	if (hasSlabWidth)
588	>	slabWidth_ = rnemdParams->getSlabWidth();
589	>	else
590	>	slabWidth_ = hmat(2,2) / 10.0;
591	>
592	>	if (hasSlabBCenter)
593	>	slabBCenter_ = rnemdParams->getSlabBCenter();
594	>	else
595	>	slabBCenter_ = hmat(2,2) / 2.0;
596	>
597	>	selectionBstream << "select wrappedz > "
598	>	<< slabBCenter_ - 0.5*slabWidth_
599	>	<<  " && wrappedz < "
600	>	<< slabBCenter_ + 0.5*slabWidth_;
601	>	selectionB_ = selectionBstream.str();
602	>	} else {
603	>	if (hasSphereBRadius_) {
604	>	sphereBRadius_ = rnemdParams->getSphereBRadius();
605	>	selectionBstream << "select r > " << sphereBRadius_;
606	>	selectionB_ = selectionBstream.str();
607	>	} else {
608	>	selectionB_ = "select hull";
609	>	BisHull_ = true;
610	>	hasSelectionB_ = true;
611	>	}
612	>	}
613	>	}
614	>
615	>
616	>	// object evaluator:
617	>	evaluator_.loadScriptString(rnemdObjectSelection_);
618	>	seleMan_.setSelectionSet(evaluator_.evaluate());
619	>	evaluatorA_.loadScriptString(selectionA_);
620	>	evaluatorB_.loadScriptString(selectionB_);
621	>	seleManA_.setSelectionSet(evaluatorA_.evaluate());
622	>	seleManB_.setSelectionSet(evaluatorB_.evaluate());
623	>	commonA_ = seleManA_ & seleMan_;
624	>	commonB_ = seleManB_ & seleMan_;
625		}
626
287	–	RNEMD::~RNEMD() {
288	–	delete randNumGen_;
627
628	+	RNEMD::~RNEMD() {
629	+	if (!doRNEMD_) return;
630		#ifdef IS_MPI
631		if (worldRank == 0) {
632		#endif
293	–
294	–	sprintf(painCave.errMsg,
295	–	"RNEMD: total failed trials: %d\n",
296	–	failTrialCount_);
297	–	painCave.isFatal = 0;
298	–	painCave.severity = OPENMD_INFO;
299	–	simError();
633
634	<	if (outputTemp_) tempLog_.close();
302	<	if (outputVx_)   vxzLog_.close();
303	<	if (outputVy_)   vyzLog_.close();
634	>	writeOutputFile();
635
636	<	if (rnemdType_ == rnemdKineticScale || rnemdType_ == rnemdPxScale ||
637	<	rnemdType_ == rnemdPyScale) {
307	<	sprintf(painCave.errMsg,
308	<	"RNEMD: total root-checking warnings: %d\n",
309	<	failRootCount_);
310	<	painCave.isFatal = 0;
311	<	painCave.severity = OPENMD_INFO;
312	<	simError();
313	<	}
314	<	if (output3DTemp_) {
315	<	xTempLog_.close();
316	<	yTempLog_.close();
317	<	zTempLog_.close();
318	<	}
319	<	if (outputRotTemp_) rotTempLog_.close();
320	<
636	>	rnemdFile_.close();
637	>
638		#ifdef IS_MPI
639		}
640		#endif
641	+
642	+	// delete all of the objects we created:
643	+	delete areaAccumulator_;
644	+	data_.clear();
645		}
646	+
647	+	void RNEMD::doSwap(SelectionManager& smanA, SelectionManager& smanB) {
648	+	if (!doRNEMD_) return;
649	+	int selei;
650	+	int selej;
651
326	–	void RNEMD::doSwap() {
327	–
652		Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
653		Mat3x3d hmat = currentSnap_->getHmat();
654
331	–	seleMan_.setSelectionSet(evaluator_.evaluate());
332	–
333	–	int selei;
655		StuntDouble* sd;
335	–	int idx;
656
657	<	RealType min_val;
658	<	bool min_found = false;
659	<	StuntDouble* min_sd;
657	>	RealType min_val(0.0);
658	>	int min_found = 0;
659	>	StuntDouble* min_sd = NULL;
660
661	<	RealType max_val;
662	<	bool max_found = false;
663	<	StuntDouble* max_sd;
661	>	RealType max_val(0.0);
662	>	int max_found = 0;
663	>	StuntDouble* max_sd = NULL;
664
665	<	for (sd = seleMan_.beginSelected(selei); sd != NULL;
666	<	sd = seleMan_.nextSelected(selei)) {
665	>	for (sd = seleManA_.beginSelected(selei); sd != NULL;
666	>	sd = seleManA_.nextSelected(selei)) {
667
348	–	idx = sd->getLocalIndex();
349	–
668		Vector3d pos = sd->getPos();
669	<
669	>
670		// wrap the stuntdouble's position back into the box:
671	<
671	>
672		if (usePeriodicBoundaryConditions_)
673		currentSnap_->wrapVector(pos);
674	<
675	<	// which bin is this stuntdouble in?
676	<	// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)]
677	<
678	<	int binNo = int(nBins_ * (pos.z() / hmat(2,2) + zShift_ + 0.5)) % nBins_;
679	<
680	<
363	<	// if we're in bin 0 or the middleBin
364	<	if (binNo == 0 || binNo == midBin_) {
674	>
675	>	RealType mass = sd->getMass();
676	>	Vector3d vel = sd->getVel();
677	>	RealType value;
678	>
679	>	switch(rnemdFluxType_) {
680	>	case rnemdKE :
681
682	<	RealType mass = sd->getMass();
683	<	Vector3d vel = sd->getVel();
684	<	RealType value;
685	<
686	<	switch(rnemdType_) {
371	<	case rnemdKineticSwap :
682	>	value = mass * vel.lengthSquare();
683	>
684	>	if (sd->isDirectional()) {
685	>	Vector3d angMom = sd->getJ();
686	>	Mat3x3d I = sd->getI();
687
688	<	value = mass * vel.lengthSquare();
689	<
690	<	if (sd->isDirectional()) {
691	<	Vector3d angMom = sd->getJ();
692	<	Mat3x3d I = sd->getI();
693	<
694	<	if (sd->isLinear()) {
695	<	int i = sd->linearAxis();
696	<	int j = (i + 1) % 3;
697	<	int k = (i + 2) % 3;
698	<	value += angMom[j] * angMom[j] / I(j, j) +
699	<	angMom[k] * angMom[k] / I(k, k);
700	<	} else {
701	<	value += angMom[0]*angMom[0]/I(0, 0)
702	<	+ angMom[1]*angMom[1]/I(1, 1)
703	<	+ angMom[2]*angMom[2]/I(2, 2);
704	<	}
705	<	} //angular momenta exchange enabled
706	<	//energyConvert temporarily disabled
707	<	//make exchangeSum_ comparable between swap & scale
708	<	//value = value * 0.5 / PhysicalConstants::energyConvert;
709	<	value *= 0.5;
710	<	break;
711	<	case rnemdPx :
712	<	value = mass * vel[0];
713	<	break;
714	<	case rnemdPy :
715	<	value = mass * vel[1];
716	<	break;
717	<	case rnemdPz :
718	<	value = mass * vel[2];
719	<	break;
720	<	default :
721	<	break;
688	>	if (sd->isLinear()) {
689	>	int i = sd->linearAxis();
690	>	int j = (i + 1) % 3;
691	>	int k = (i + 2) % 3;
692	>	value += angMom[j] * angMom[j] / I(j, j) +
693	>	angMom[k] * angMom[k] / I(k, k);
694	>	} else {
695	>	value += angMom[0]*angMom[0]/I(0, 0)
696	>	+ angMom[1]*angMom[1]/I(1, 1)
697	>	+ angMom[2]*angMom[2]/I(2, 2);
698	>	}
699	>	} //angular momenta exchange enabled
700	>	value *= 0.5;
701	>	break;
702	>	case rnemdPx :
703	>	value = mass * vel[0];
704	>	break;
705	>	case rnemdPy :
706	>	value = mass * vel[1];
707	>	break;
708	>	case rnemdPz :
709	>	value = mass * vel[2];
710	>	break;
711	>	default :
712	>	break;
713	>	}
714	>	if (!max_found) {
715	>	max_val = value;
716	>	max_sd = sd;
717	>	max_found = 1;
718	>	} else {
719	>	if (max_val < value) {
720	>	max_val = value;
721	>	max_sd = sd;
722		}
723	+	}
724	+	}
725
726	<	if (binNo == 0) {
727	<	if (!min_found) {
728	<	min_val = value;
729	<	min_sd = sd;
730	<	min_found = true;
731	<	} else {
732	<	if (min_val > value) {
733	<	min_val = value;
734	<	min_sd = sd;
735	<	}
736	<	}
737	<	} else { //midBin_
738	<	if (!max_found) {
739	<	max_val = value;
740	<	max_sd = sd;
741	<	max_found = true;
742	<	} else {
743	<	if (max_val < value) {
744	<	max_val = value;
745	<	max_sd = sd;
746	<	}
747	<	}
748	<	}
726	>	for (sd = seleManB_.beginSelected(selej); sd != NULL;
727	>	sd = seleManB_.nextSelected(selej)) {
728	>
729	>	Vector3d pos = sd->getPos();
730	>
731	>	// wrap the stuntdouble's position back into the box:
732	>
733	>	if (usePeriodicBoundaryConditions_)
734	>	currentSnap_->wrapVector(pos);
735	>
736	>	RealType mass = sd->getMass();
737	>	Vector3d vel = sd->getVel();
738	>	RealType value;
739	>
740	>	switch(rnemdFluxType_) {
741	>	case rnemdKE :
742	>
743	>	value = mass * vel.lengthSquare();
744	>
745	>	if (sd->isDirectional()) {
746	>	Vector3d angMom = sd->getJ();
747	>	Mat3x3d I = sd->getI();
748	>
749	>	if (sd->isLinear()) {
750	>	int i = sd->linearAxis();
751	>	int j = (i + 1) % 3;
752	>	int k = (i + 2) % 3;
753	>	value += angMom[j] * angMom[j] / I(j, j) +
754	>	angMom[k] * angMom[k] / I(k, k);
755	>	} else {
756	>	value += angMom[0]*angMom[0]/I(0, 0)
757	>	+ angMom[1]*angMom[1]/I(1, 1)
758	>	+ angMom[2]*angMom[2]/I(2, 2);
759	>	}
760	>	} //angular momenta exchange enabled
761	>	value *= 0.5;
762	>	break;
763	>	case rnemdPx :
764	>	value = mass * vel[0];
765	>	break;
766	>	case rnemdPy :
767	>	value = mass * vel[1];
768	>	break;
769	>	case rnemdPz :
770	>	value = mass * vel[2];
771	>	break;
772	>	default :
773	>	break;
774		}
775	+
776	+	if (!min_found) {
777	+	min_val = value;
778	+	min_sd = sd;
779	+	min_found = 1;
780	+	} else {
781	+	if (min_val > value) {
782	+	min_val = value;
783	+	min_sd = sd;
784	+	}
785	+	}
786		}
787	+
788	+	#ifdef IS_MPI
789	+	int worldRank;
790	+	MPI_Comm_rank( MPI_COMM_WORLD, &worldRank);
791	+
792	+	int my_min_found = min_found;
793	+	int my_max_found = max_found;
794
435	–	#ifdef IS_MPI
436	–	int nProc, worldRank;
437	–
438	–	nProc = MPI::COMM_WORLD.Get_size();
439	–	worldRank = MPI::COMM_WORLD.Get_rank();
440	–
441	–	bool my_min_found = min_found;
442	–	bool my_max_found = max_found;
443	–
795		// Even if we didn't find a minimum, did someone else?
796	<	MPI::COMM_WORLD.Allreduce(&my_min_found, &min_found, 1, MPI::BOOL, MPI::LOR);
796	>	MPI_Allreduce(&my_min_found, &min_found, 1, MPI_INT, MPI_LOR,
797	>	MPI_COMM_WORLD);
798		// Even if we didn't find a maximum, did someone else?
799	<	MPI::COMM_WORLD.Allreduce(&my_max_found, &max_found, 1, MPI::BOOL, MPI::LOR);
799	>	MPI_Allreduce(&my_max_found, &max_found, 1, MPI_INT, MPI_LOR,
800	>	MPI_COMM_WORLD);
801		#endif
802
803		if (max_found && min_found) {
#	Line 454 | Line 807 | namespace OpenMD {
807		RealType val;
808		int rank;
809		} max_vals, min_vals;
810	<
810	>
811		if (my_min_found) {
812		min_vals.val = min_val;
813		} else {
#	Line 463 | Line 816 | namespace OpenMD {
816		min_vals.rank = worldRank;
817
818		// Who had the minimum?
819	<	MPI::COMM_WORLD.Allreduce(&min_vals, &min_vals,
820	<	1, MPI::REALTYPE_INT, MPI::MINLOC);
819	>	MPI_Allreduce(&min_vals, &min_vals,
820	>	1, MPI_REALTYPE_INT, MPI_MINLOC, MPI_COMM_WORLD);
821		min_val = min_vals.val;
822
823		if (my_max_found) {
#	Line 475 | Line 828 | namespace OpenMD {
828		max_vals.rank = worldRank;
829
830		// Who had the maximum?
831	<	MPI::COMM_WORLD.Allreduce(&max_vals, &max_vals,
832	<	1, MPI::REALTYPE_INT, MPI::MAXLOC);
831	>	MPI_Allreduce(&max_vals, &max_vals,
832	>	1, MPI_REALTYPE_INT, MPI_MAXLOC, MPI_COMM_WORLD);
833		max_val = max_vals.val;
834		#endif
835
#	Line 492 | Line 845 | namespace OpenMD {
845		Vector3d max_vel = max_sd->getVel();
846		RealType temp_vel;
847
848	<	switch(rnemdType_) {
849	<	case rnemdKineticSwap :
848	>	switch(rnemdFluxType_) {
849	>	case rnemdKE :
850		min_sd->setVel(max_vel);
851		max_sd->setVel(min_vel);
852		if (min_sd->isDirectional() && max_sd->isDirectional()) {
#	Line 536 | Line 889 | namespace OpenMD {
889
890		Vector3d min_vel;
891		Vector3d max_vel = max_sd->getVel();
892	<	MPI::Status status;
892	>	MPI_Status status;
893
894		// point-to-point swap of the velocity vector
895	<	MPI::COMM_WORLD.Sendrecv(max_vel.getArrayPointer(), 3, MPI::REALTYPE,
896	<	min_vals.rank, 0,
897	<	min_vel.getArrayPointer(), 3, MPI::REALTYPE,
898	<	min_vals.rank, 0, status);
895	>	MPI_Sendrecv(max_vel.getArrayPointer(), 3, MPI_REALTYPE,
896	>	min_vals.rank, 0,
897	>	min_vel.getArrayPointer(), 3, MPI_REALTYPE,
898	>	min_vals.rank, 0, MPI_COMM_WORLD, &status);
899
900	<	switch(rnemdType_) {
901	<	case rnemdKineticSwap :
900	>	switch(rnemdFluxType_) {
901	>	case rnemdKE :
902		max_sd->setVel(min_vel);
903		//angular momenta exchange enabled
904		if (max_sd->isDirectional()) {
#	Line 553 | Line 906 | namespace OpenMD {
906		Vector3d max_angMom = max_sd->getJ();
907
908		// point-to-point swap of the angular momentum vector
909	<	MPI::COMM_WORLD.Sendrecv(max_angMom.getArrayPointer(), 3,
910	<	MPI::REALTYPE, min_vals.rank, 1,
911	<	min_angMom.getArrayPointer(), 3,
912	<	MPI::REALTYPE, min_vals.rank, 1,
913	<	status);
909	>	MPI_Sendrecv(max_angMom.getArrayPointer(), 3,
910	>	MPI_REALTYPE, min_vals.rank, 1,
911	>	min_angMom.getArrayPointer(), 3,
912	>	MPI_REALTYPE, min_vals.rank, 1,
913	>	MPI_COMM_WORLD, &status);
914
915		max_sd->setJ(min_angMom);
916		}
#	Line 582 | Line 935 | namespace OpenMD {
935
936		Vector3d max_vel;
937		Vector3d min_vel = min_sd->getVel();
938	<	MPI::Status status;
938	>	MPI_Status status;
939
940		// point-to-point swap of the velocity vector
941	<	MPI::COMM_WORLD.Sendrecv(min_vel.getArrayPointer(), 3, MPI::REALTYPE,
942	<	max_vals.rank, 0,
943	<	max_vel.getArrayPointer(), 3, MPI::REALTYPE,
944	<	max_vals.rank, 0, status);
941	>	MPI_Sendrecv(min_vel.getArrayPointer(), 3, MPI_REALTYPE,
942	>	max_vals.rank, 0,
943	>	max_vel.getArrayPointer(), 3, MPI_REALTYPE,
944	>	max_vals.rank, 0, MPI_COMM_WORLD, &status);
945
946	<	switch(rnemdType_) {
947	<	case rnemdKineticSwap :
946	>	switch(rnemdFluxType_) {
947	>	case rnemdKE :
948		min_sd->setVel(max_vel);
949		//angular momenta exchange enabled
950		if (min_sd->isDirectional()) {
#	Line 599 | Line 952 | namespace OpenMD {
952		Vector3d max_angMom;
953
954		// point-to-point swap of the angular momentum vector
955	<	MPI::COMM_WORLD.Sendrecv(min_angMom.getArrayPointer(), 3,
956	<	MPI::REALTYPE, max_vals.rank, 1,
957	<	max_angMom.getArrayPointer(), 3,
958	<	MPI::REALTYPE, max_vals.rank, 1,
959	<	status);
955	>	MPI_Sendrecv(min_angMom.getArrayPointer(), 3,
956	>	MPI_REALTYPE, max_vals.rank, 1,
957	>	max_angMom.getArrayPointer(), 3,
958	>	MPI_REALTYPE, max_vals.rank, 1,
959	>	MPI_COMM_WORLD, &status);
960
961		min_sd->setJ(max_angMom);
962		}
#	Line 625 | Line 978 | namespace OpenMD {
978		}
979		}
980		#endif
981	<	exchangeSum_ += max_val - min_val;
981	>
982	>	switch(rnemdFluxType_) {
983	>	case rnemdKE:
984	>	kineticExchange_ += max_val - min_val;
985	>	break;
986	>	case rnemdPx:
987	>	momentumExchange_.x() += max_val - min_val;
988	>	break;
989	>	case rnemdPy:
990	>	momentumExchange_.y() += max_val - min_val;
991	>	break;
992	>	case rnemdPz:
993	>	momentumExchange_.z() += max_val - min_val;
994	>	break;
995	>	default:
996	>	break;
997	>	}
998		} else {
999		sprintf(painCave.errMsg,
1000	<	"RNEMD: exchange NOT performed because min_val > max_val\n");
1000	>	"RNEMD::doSwap exchange NOT performed because min_val > max_val\n");
1001		painCave.isFatal = 0;
1002		painCave.severity = OPENMD_INFO;
1003		simError();
#	Line 636 | Line 1005 | namespace OpenMD {
1005		}
1006		} else {
1007		sprintf(painCave.errMsg,
1008	<	"RNEMD: exchange NOT performed because selected object\n"
1009	<	"\tnot present in at least one of the two slabs.\n");
1008	>	"RNEMD::doSwap exchange NOT performed because selected object\n"
1009	>	"\twas not present in at least one of the two slabs.\n");
1010		painCave.isFatal = 0;
1011		painCave.severity = OPENMD_INFO;
1012		simError();
1013		failTrialCount_++;
1014	<	}
646	<
1014	>	}
1015		}
1016
1017	<	void RNEMD::doScale() {
1017	>	void RNEMD::doNIVS(SelectionManager& smanA, SelectionManager& smanB) {
1018	>	if (!doRNEMD_) return;
1019	>	int selei;
1020	>	int selej;
1021
1022		Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
1023		Mat3x3d hmat = currentSnap_->getHmat();
1024
654	–	seleMan_.setSelectionSet(evaluator_.evaluate());
655	–
656	–	int selei;
1025		StuntDouble* sd;
658	–	int idx;
1026
1027		vector<StuntDouble*> hotBin, coldBin;
1028
#	Line 674 | Line 1041 | namespace OpenMD {
1041		RealType Kcz = 0.0;
1042		RealType Kcw = 0.0;
1043
1044	<	for (sd = seleMan_.beginSelected(selei); sd != NULL;
1045	<	sd = seleMan_.nextSelected(selei)) {
1044	>	for (sd = smanA.beginSelected(selei); sd != NULL;
1045	>	sd = smanA.nextSelected(selei)) {
1046
680	–	idx = sd->getLocalIndex();
681	–
1047		Vector3d pos = sd->getPos();
1048	<
1048	>
1049		// wrap the stuntdouble's position back into the box:
1050	<
1050	>
1051		if (usePeriodicBoundaryConditions_)
1052		currentSnap_->wrapVector(pos);
1053	+
1054	+
1055	+	RealType mass = sd->getMass();
1056	+	Vector3d vel = sd->getVel();
1057	+
1058	+	hotBin.push_back(sd);
1059	+	Phx += mass * vel.x();
1060	+	Phy += mass * vel.y();
1061	+	Phz += mass * vel.z();
1062	+	Khx += mass * vel.x() * vel.x();
1063	+	Khy += mass * vel.y() * vel.y();
1064	+	Khz += mass * vel.z() * vel.z();
1065	+	if (sd->isDirectional()) {
1066	+	Vector3d angMom = sd->getJ();
1067	+	Mat3x3d I = sd->getI();
1068	+	if (sd->isLinear()) {
1069	+	int i = sd->linearAxis();
1070	+	int j = (i + 1) % 3;
1071	+	int k = (i + 2) % 3;
1072	+	Khw += angMom[j] * angMom[j] / I(j, j) +
1073	+	angMom[k] * angMom[k] / I(k, k);
1074	+	} else {
1075	+	Khw += angMom[0]*angMom[0]/I(0, 0)
1076	+	+ angMom[1]*angMom[1]/I(1, 1)
1077	+	+ angMom[2]*angMom[2]/I(2, 2);
1078	+	}
1079	+	}
1080	+	}
1081	+	for (sd = smanB.beginSelected(selej); sd != NULL;
1082	+	sd = smanB.nextSelected(selej)) {
1083	+	Vector3d pos = sd->getPos();
1084	+
1085	+	// wrap the stuntdouble's position back into the box:
1086	+
1087	+	if (usePeriodicBoundaryConditions_)
1088	+	currentSnap_->wrapVector(pos);
1089	+
1090	+	RealType mass = sd->getMass();
1091	+	Vector3d vel = sd->getVel();
1092
1093	<	// which bin is this stuntdouble in?
1094	<	// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)]
1095	<
1096	<	int binNo = int(nBins_ * (pos.z() / hmat(2,2) + zShift_ + 0.5)) % nBins_;
1097	<
1098	<	// if we're in bin 0 or the middleBin
1099	<	if (binNo == 0 || binNo == midBin_) {
1100	<
1101	<	RealType mass = sd->getMass();
1102	<	Vector3d vel = sd->getVel();
1103	<
1104	<	if (binNo == 0) {
1105	<	hotBin.push_back(sd);
1106	<	Phx += mass * vel.x();
1107	<	Phy += mass * vel.y();
1108	<	Phz += mass * vel.z();
1109	<	Khx += mass * vel.x() * vel.x();
1110	<	Khy += mass * vel.y() * vel.y();
1111	<	Khz += mass * vel.z() * vel.z();
1112	<	//if (rnemdType_ == rnemdKineticScaleVAM) {
1113	<	if (sd->isDirectional()) {
710	<	Vector3d angMom = sd->getJ();
711	<	Mat3x3d I = sd->getI();
712	<	if (sd->isLinear()) {
713	<	int i = sd->linearAxis();
714	<	int j = (i + 1) % 3;
715	<	int k = (i + 2) % 3;
716	<	Khw += angMom[j] * angMom[j] / I(j, j) +
717	<	angMom[k] * angMom[k] / I(k, k);
718	<	} else {
719	<	Khw += angMom[0]*angMom[0]/I(0, 0)
720	<	+ angMom[1]*angMom[1]/I(1, 1)
721	<	+ angMom[2]*angMom[2]/I(2, 2);
722	<	}
723	<	}
724	<	//}
725	<	} else { //midBin_
726	<	coldBin.push_back(sd);
727	<	Pcx += mass * vel.x();
728	<	Pcy += mass * vel.y();
729	<	Pcz += mass * vel.z();
730	<	Kcx += mass * vel.x() * vel.x();
731	<	Kcy += mass * vel.y() * vel.y();
732	<	Kcz += mass * vel.z() * vel.z();
733	<	//if (rnemdType_ == rnemdKineticScaleVAM) {
734	<	if (sd->isDirectional()) {
735	<	Vector3d angMom = sd->getJ();
736	<	Mat3x3d I = sd->getI();
737	<	if (sd->isLinear()) {
738	<	int i = sd->linearAxis();
739	<	int j = (i + 1) % 3;
740	<	int k = (i + 2) % 3;
741	<	Kcw += angMom[j] * angMom[j] / I(j, j) +
742	<	angMom[k] * angMom[k] / I(k, k);
743	<	} else {
744	<	Kcw += angMom[0]*angMom[0]/I(0, 0)
745	<	+ angMom[1]*angMom[1]/I(1, 1)
746	<	+ angMom[2]*angMom[2]/I(2, 2);
747	<	}
748	<	}
749	<	//}
750	<	}
1093	>	coldBin.push_back(sd);
1094	>	Pcx += mass * vel.x();
1095	>	Pcy += mass * vel.y();
1096	>	Pcz += mass * vel.z();
1097	>	Kcx += mass * vel.x() * vel.x();
1098	>	Kcy += mass * vel.y() * vel.y();
1099	>	Kcz += mass * vel.z() * vel.z();
1100	>	if (sd->isDirectional()) {
1101	>	Vector3d angMom = sd->getJ();
1102	>	Mat3x3d I = sd->getI();
1103	>	if (sd->isLinear()) {
1104	>	int i = sd->linearAxis();
1105	>	int j = (i + 1) % 3;
1106	>	int k = (i + 2) % 3;
1107	>	Kcw += angMom[j] * angMom[j] / I(j, j) +
1108	>	angMom[k] * angMom[k] / I(k, k);
1109	>	} else {
1110	>	Kcw += angMom[0]*angMom[0]/I(0, 0)
1111	>	+ angMom[1]*angMom[1]/I(1, 1)
1112	>	+ angMom[2]*angMom[2]/I(2, 2);
1113	>	}
1114		}
1115		}
1116
#	Line 760 | Line 1123 | namespace OpenMD {
1123		Kcz *= 0.5;
1124		Kcw *= 0.5;
1125
763	–	std::cerr << "Khx= " << Khx << "\tKhy= " << Khy << "\tKhz= " << Khz
764	–	<< "\tKhw= " << Khw << "\tKcx= " << Kcx << "\tKcy= " << Kcy
765	–	<< "\tKcz= " << Kcz << "\tKcw= " << Kcw << "\n";
766	–	std::cerr << "Phx= " << Phx << "\tPhy= " << Phy << "\tPhz= " << Phz
767	–	<< "\tPcx= " << Pcx << "\tPcy= " << Pcy << "\tPcz= " <<Pcz<<"\n";
768	–
1126		#ifdef IS_MPI
1127	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Phx, 1, MPI::REALTYPE, MPI::SUM);
1128	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Phy, 1, MPI::REALTYPE, MPI::SUM);
1129	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Phz, 1, MPI::REALTYPE, MPI::SUM);
1130	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Pcx, 1, MPI::REALTYPE, MPI::SUM);
1131	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Pcy, 1, MPI::REALTYPE, MPI::SUM);
1132	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Pcz, 1, MPI::REALTYPE, MPI::SUM);
1127	>	MPI_Allreduce(MPI_IN_PLACE, &Phx, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1128	>	MPI_Allreduce(MPI_IN_PLACE, &Phy, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1129	>	MPI_Allreduce(MPI_IN_PLACE, &Phz, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1130	>	MPI_Allreduce(MPI_IN_PLACE, &Pcx, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1131	>	MPI_Allreduce(MPI_IN_PLACE, &Pcy, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1132	>	MPI_Allreduce(MPI_IN_PLACE, &Pcz, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1133
1134	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Khx, 1, MPI::REALTYPE, MPI::SUM);
1135	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Khy, 1, MPI::REALTYPE, MPI::SUM);
1136	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Khz, 1, MPI::REALTYPE, MPI::SUM);
1137	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Khw, 1, MPI::REALTYPE, MPI::SUM);
1134	>	MPI_Allreduce(MPI_IN_PLACE, &Khx, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1135	>	MPI_Allreduce(MPI_IN_PLACE, &Khy, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1136	>	MPI_Allreduce(MPI_IN_PLACE, &Khz, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1137	>	MPI_Allreduce(MPI_IN_PLACE, &Khw, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1138
1139	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kcx, 1, MPI::REALTYPE, MPI::SUM);
1140	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kcy, 1, MPI::REALTYPE, MPI::SUM);
1141	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kcz, 1, MPI::REALTYPE, MPI::SUM);
1142	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kcw, 1, MPI::REALTYPE, MPI::SUM);
1139	>	MPI_Allreduce(MPI_IN_PLACE, &Kcx, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1140	>	MPI_Allreduce(MPI_IN_PLACE, &Kcy, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1141	>	MPI_Allreduce(MPI_IN_PLACE, &Kcz, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1142	>	MPI_Allreduce(MPI_IN_PLACE, &Kcw, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1143		#endif
1144
1145		//solve coldBin coeff's first
#	Line 791 | Line 1148 | namespace OpenMD {
1148		RealType pz = Pcz / Phz;
1149		RealType c, x, y, z;
1150		bool successfulScale = false;
1151	<	if ((rnemdType_ == rnemdKineticScaleVAM) ||
1152	<	(rnemdType_ == rnemdKineticScaleAM)) {
1151	>	if ((rnemdFluxType_ == rnemdFullKE) ||
1152	>	(rnemdFluxType_ == rnemdRotKE)) {
1153		//may need sanity check Khw & Kcw > 0
1154
1155	<	if (rnemdType_ == rnemdKineticScaleVAM) {
1156	<	c = 1.0 - targetFlux_ / (Kcx + Kcy + Kcz + Kcw);
1155	>	if (rnemdFluxType_ == rnemdFullKE) {
1156	>	c = 1.0 - kineticTarget_ / (Kcx + Kcy + Kcz + Kcw);
1157		} else {
1158	<	c = 1.0 - targetFlux_ / Kcw;
1158	>	c = 1.0 - kineticTarget_ / Kcw;
1159		}
1160
1161		if ((c > 0.81) && (c < 1.21)) {//restrict scaling coefficients
1162		c = sqrt(c);
1163	<	std::cerr << "cold slab scaling coefficient: " << c << endl;
807	<	//now convert to hotBin coefficient
1163	>
1164		RealType w = 0.0;
1165	<	if (rnemdType_ ==  rnemdKineticScaleVAM) {
1165	>	if (rnemdFluxType_ ==  rnemdFullKE) {
1166		x = 1.0 + px * (1.0 - c);
1167		y = 1.0 + py * (1.0 - c);
1168		z = 1.0 + pz * (1.0 - c);
#	Line 820 | Line 1176 | namespace OpenMD {
1176		*/
1177		if ((fabs(x - 1.0) < 0.1) && (fabs(y - 1.0) < 0.1) &&
1178		(fabs(z - 1.0) < 0.1)) {
1179	<	w = 1.0 + (targetFlux_ + Khx * (1.0 - x * x) + Khy * (1.0 - y * y)
1179	>	w = 1.0 + (kineticTarget_
1180	>	+ Khx * (1.0 - x * x) + Khy * (1.0 - y * y)
1181		+ Khz * (1.0 - z * z)) / Khw;
1182		}//no need to calculate w if x, y or z is out of range
1183		} else {
1184	<	w = 1.0 + targetFlux_ / Khw;
1184	>	w = 1.0 + kineticTarget_ / Khw;
1185		}
1186		if ((w > 0.81) && (w < 1.21)) {//restrict scaling coefficients
1187		//if w is in the right range, so should be x, y, z.
1188		vector<StuntDouble*>::iterator sdi;
1189		Vector3d vel;
1190	<	for (sdi = coldBin.begin(); sdi != coldBin.end(); sdi++) {
1191	<	if (rnemdType_ == rnemdKineticScaleVAM) {
1190	>	for (sdi = coldBin.begin(); sdi != coldBin.end(); ++sdi) {
1191	>	if (rnemdFluxType_ == rnemdFullKE) {
1192		vel = (*sdi)->getVel() * c;
836	–	//vel.x() *= c;
837	–	//vel.y() *= c;
838	–	//vel.z() *= c;
1193		(*sdi)->setVel(vel);
1194		}
1195		if ((*sdi)->isDirectional()) {
1196		Vector3d angMom = (*sdi)->getJ() * c;
843	–	//angMom[0] *= c;
844	–	//angMom[1] *= c;
845	–	//angMom[2] *= c;
1197		(*sdi)->setJ(angMom);
1198		}
1199		}
1200		w = sqrt(w);
1201	<	std::cerr << "xh= " << x << "\tyh= " << y << "\tzh= " << z
1202	<	<< "\twh= " << w << endl;
852	<	for (sdi = hotBin.begin(); sdi != hotBin.end(); sdi++) {
853	<	if (rnemdType_ == rnemdKineticScaleVAM) {
1201	>	for (sdi = hotBin.begin(); sdi != hotBin.end(); ++sdi) {
1202	>	if (rnemdFluxType_ == rnemdFullKE) {
1203		vel = (*sdi)->getVel();
1204		vel.x() *= x;
1205		vel.y() *= y;
#	Line 859 | Line 1208 | namespace OpenMD {
1208		}
1209		if ((*sdi)->isDirectional()) {
1210		Vector3d angMom = (*sdi)->getJ() * w;
862	–	//angMom[0] *= w;
863	–	//angMom[1] *= w;
864	–	//angMom[2] *= w;
1211		(*sdi)->setJ(angMom);
1212		}
1213		}
1214		successfulScale = true;
1215	<	exchangeSum_ += targetFlux_;
1215	>	kineticExchange_ += kineticTarget_;
1216		}
1217		}
1218		} else {
1219		RealType a000, a110, c0, a001, a111, b01, b11, c1;
1220	<	switch(rnemdType_) {
1221	<	case rnemdKineticScale :
1220	>	switch(rnemdFluxType_) {
1221	>	case rnemdKE :
1222		/* used hotBin coeff's & only scale x & y dimensions
1223		RealType px = Phx / Pcx;
1224		RealType py = Phy / Pcy;
1225		a110 = Khy;
1226	<	c0 = - Khx - Khy - targetFlux_;
1226	>	c0 = - Khx - Khy - kineticTarget_;
1227		a000 = Khx;
1228		a111 = Kcy * py * py;
1229		b11 = -2.0 * Kcy * py * (1.0 + py);
1230	<	c1 = Kcy * py * (2.0 + py) + Kcx * px * ( 2.0 + px) + targetFlux_;
1230	>	c1 = Kcy * py * (2.0 + py) + Kcx * px * ( 2.0 + px) + kineticTarget_;
1231		b01 = -2.0 * Kcx * px * (1.0 + px);
1232		a001 = Kcx * px * px;
1233		*/
1234		//scale all three dimensions, let c_x = c_y
1235		a000 = Kcx + Kcy;
1236		a110 = Kcz;
1237	<	c0 = targetFlux_ - Kcx - Kcy - Kcz;
1237	>	c0 = kineticTarget_ - Kcx - Kcy - Kcz;
1238		a001 = Khx * px * px + Khy * py * py;
1239		a111 = Khz * pz * pz;
1240		b01 = -2.0 * (Khx * px * (1.0 + px) + Khy * py * (1.0 + py));
1241		b11 = -2.0 * Khz * pz * (1.0 + pz);
1242		c1 = Khx * px * (2.0 + px) + Khy * py * (2.0 + py)
1243	<	+ Khz * pz * (2.0 + pz) - targetFlux_;
1243	>	+ Khz * pz * (2.0 + pz) - kineticTarget_;
1244		break;
1245	<	case rnemdPxScale :
1246	<	c = 1 - targetFlux_ / Pcx;
1245	>	case rnemdPx :
1246	>	c = 1 - momentumTarget_.x() / Pcx;
1247		a000 = Kcy;
1248		a110 = Kcz;
1249		c0 = Kcx * c * c - Kcx - Kcy - Kcz;
#	Line 908 | Line 1254 | namespace OpenMD {
1254		c1 = Khy * py * (2.0 + py) + Khz * pz * (2.0 + pz)
1255		+ Khx * (fastpow(c * px - px - 1.0, 2) - 1.0);
1256		break;
1257	<	case rnemdPyScale :
1258	<	c = 1 - targetFlux_ / Pcy;
1257	>	case rnemdPy :
1258	>	c = 1 - momentumTarget_.y() / Pcy;
1259		a000 = Kcx;
1260		a110 = Kcz;
1261		c0 = Kcy * c * c - Kcx - Kcy - Kcz;
#	Line 920 | Line 1266 | namespace OpenMD {
1266		c1 = Khx * px * (2.0 + px) + Khz * pz * (2.0 + pz)
1267		+ Khy * (fastpow(c * py - py - 1.0, 2) - 1.0);
1268		break;
1269	<	case rnemdPzScale ://we don't really do this, do we?
1270	<	c = 1 - targetFlux_ / Pcz;
1269	>	case rnemdPz ://we don't really do this, do we?
1270	>	c = 1 - momentumTarget_.z() / Pcz;
1271		a000 = Kcx;
1272		a110 = Kcy;
1273		c0 = Kcz * c * c - Kcx - Kcy - Kcz;
#	Line 971 | Line 1317 | namespace OpenMD {
1317		vector<RealType>::iterator ri;
1318		RealType r1, r2, alpha0;
1319		vector<pair<RealType,RealType> > rps;
1320	<	for (ri = realRoots.begin(); ri !=realRoots.end(); ri++) {
1320	>	for (ri = realRoots.begin(); ri !=realRoots.end(); ++ri) {
1321		r2 = *ri;
1322		//check if FindRealRoots() give the right answer
1323		if ( fabs(u0 + r2 * (u1 + r2 * (u2 + r2 * (u3 + r2 * u4)))) > 1e-6 ) {
#	Line 1003 | Line 1349 | namespace OpenMD {
1349		RealType diff;
1350		pair<RealType,RealType> bestPair = make_pair(1.0, 1.0);
1351		vector<pair<RealType,RealType> >::iterator rpi;
1352	<	for (rpi = rps.begin(); rpi != rps.end(); rpi++) {
1352	>	for (rpi = rps.begin(); rpi != rps.end(); ++rpi) {
1353		r1 = (*rpi).first;
1354		r2 = (*rpi).second;
1355	<	switch(rnemdType_) {
1356	<	case rnemdKineticScale :
1355	>	switch(rnemdFluxType_) {
1356	>	case rnemdKE :
1357		diff = fastpow(1.0 - r1, 2) + fastpow(1.0 - r2, 2)
1358		+ fastpow(r1 * r1 / r2 / r2 - Kcz/Kcx, 2)
1359		+ fastpow(r1 * r1 / r2 / r2 - Kcz/Kcy, 2);
1360		break;
1361	<	case rnemdPxScale :
1361	>	case rnemdPx :
1362		diff = fastpow(1.0 - r1, 2) + fastpow(1.0 - r2, 2)
1363		+ fastpow(r1 * r1 / r2 / r2 - Kcz/Kcy, 2);
1364		break;
1365	<	case rnemdPyScale :
1365	>	case rnemdPy :
1366		diff = fastpow(1.0 - r1, 2) + fastpow(1.0 - r2, 2)
1367		+ fastpow(r1 * r1 / r2 / r2 - Kcz/Kcx, 2);
1368		break;
1369	<	case rnemdPzScale :
1369	>	case rnemdPz :
1370		diff = fastpow(1.0 - r1, 2) + fastpow(1.0 - r2, 2)
1371		+ fastpow(r1 * r1 / r2 / r2 - Kcy/Kcx, 2);
1372		default :
#	Line 1034 | Line 1380 | namespace OpenMD {
1380		#ifdef IS_MPI
1381		if (worldRank == 0) {
1382		#endif
1383	<	sprintf(painCave.errMsg,
1384	<	"RNEMD: roots r1= %lf\tr2 = %lf\n",
1385	<	bestPair.first, bestPair.second);
1386	<	painCave.isFatal = 0;
1387	<	painCave.severity = OPENMD_INFO;
1388	<	simError();
1383	>	// sprintf(painCave.errMsg,
1384	>	//         "RNEMD: roots r1= %lf\tr2 = %lf\n",
1385	>	//         bestPair.first, bestPair.second);
1386	>	// painCave.isFatal = 0;
1387	>	// painCave.severity = OPENMD_INFO;
1388	>	// simError();
1389		#ifdef IS_MPI
1390		}
1391		#endif
1392
1393	<	switch(rnemdType_) {
1394	<	case rnemdKineticScale :
1393	>	switch(rnemdFluxType_) {
1394	>	case rnemdKE :
1395		x = bestPair.first;
1396		y = bestPair.first;
1397		z = bestPair.second;
1398		break;
1399	<	case rnemdPxScale :
1399	>	case rnemdPx :
1400		x = c;
1401		y = bestPair.first;
1402		z = bestPair.second;
1403		break;
1404	<	case rnemdPyScale :
1404	>	case rnemdPy :
1405		x = bestPair.first;
1406		y = c;
1407		z = bestPair.second;
1408		break;
1409	<	case rnemdPzScale :
1409	>	case rnemdPz :
1410		x = bestPair.first;
1411		y = bestPair.second;
1412		z = c;
#	Line 1070 | Line 1416 | namespace OpenMD {
1416		}
1417		vector<StuntDouble*>::iterator sdi;
1418		Vector3d vel;
1419	<	for (sdi = coldBin.begin(); sdi != coldBin.end(); sdi++) {
1419	>	for (sdi = coldBin.begin(); sdi != coldBin.end(); ++sdi) {
1420		vel = (*sdi)->getVel();
1421		vel.x() *= x;
1422		vel.y() *= y;
#	Line 1081 | Line 1427 | namespace OpenMD {
1427		x = 1.0 + px * (1.0 - x);
1428		y = 1.0 + py * (1.0 - y);
1429		z = 1.0 + pz * (1.0 - z);
1430	<	for (sdi = hotBin.begin(); sdi != hotBin.end(); sdi++) {
1430	>	for (sdi = hotBin.begin(); sdi != hotBin.end(); ++sdi) {
1431		vel = (*sdi)->getVel();
1432		vel.x() *= x;
1433		vel.y() *= y;
#	Line 1089 | Line 1435 | namespace OpenMD {
1435		(*sdi)->setVel(vel);
1436		}
1437		successfulScale = true;
1438	<	exchangeSum_ += targetFlux_;
1438	>	switch(rnemdFluxType_) {
1439	>	case rnemdKE :
1440	>	kineticExchange_ += kineticTarget_;
1441	>	break;
1442	>	case rnemdPx :
1443	>	case rnemdPy :
1444	>	case rnemdPz :
1445	>	momentumExchange_ += momentumTarget_;
1446	>	break;
1447	>	default :
1448	>	break;
1449	>	}
1450		}
1451		}
1452		if (successfulScale != true) {
1453		sprintf(painCave.errMsg,
1454	<	"RNEMD: exchange NOT performed!\n");
1454	>	"RNEMD::doNIVS exchange NOT performed - roots that solve\n"
1455	>	"\tthe constraint equations may not exist or there may be\n"
1456	>	"\tno selected objects in one or both slabs.\n");
1457		painCave.isFatal = 0;
1458		painCave.severity = OPENMD_INFO;
1459		simError();
1460		failTrialCount_++;
1461		}
1462		}
1463	+
1464	+	void RNEMD::doVSS(SelectionManager& smanA, SelectionManager& smanB) {
1465	+	if (!doRNEMD_) return;
1466	+	int selei;
1467	+	int selej;
1468
1105	–	void RNEMD::doShiftScale() {
1106	–
1469		Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
1470		Mat3x3d hmat = currentSnap_->getHmat();
1471
1110	–	seleMan_.setSelectionSet(evaluator_.evaluate());
1111	–
1112	–	int selei;
1472		StuntDouble* sd;
1114	–	int idx;
1473
1474		vector<StuntDouble*> hotBin, coldBin;
1475
1476		Vector3d Ph(V3Zero);
1477	+	Vector3d Lh(V3Zero);
1478		RealType Mh = 0.0;
1479	+	Mat3x3d Ih(0.0);
1480		RealType Kh = 0.0;
1481		Vector3d Pc(V3Zero);
1482	+	Vector3d Lc(V3Zero);
1483		RealType Mc = 0.0;
1484	+	Mat3x3d Ic(0.0);
1485		RealType Kc = 0.0;
1486
1487	<	for (sd = seleMan_.beginSelected(selei); sd != NULL;
1488	<	sd = seleMan_.nextSelected(selei)) {
1487	>	// Constraints can be on only the linear or angular momentum, but
1488	>	// not both.  Usually, the user will specify which they want, but
1489	>	// in case they don't, the use of periodic boundaries should make
1490	>	// the choice for us.
1491	>	bool doLinearPart = false;
1492	>	bool doAngularPart = false;
1493
1494	<	idx = sd->getLocalIndex();
1494	>	switch (rnemdFluxType_) {
1495	>	case rnemdPx:
1496	>	case rnemdPy:
1497	>	case rnemdPz:
1498	>	case rnemdPvector:
1499	>	case rnemdKePx:
1500	>	case rnemdKePy:
1501	>	case rnemdKePvector:
1502	>	doLinearPart = true;
1503	>	break;
1504	>	case rnemdLx:
1505	>	case rnemdLy:
1506	>	case rnemdLz:
1507	>	case rnemdLvector:
1508	>	case rnemdKeLx:
1509	>	case rnemdKeLy:
1510	>	case rnemdKeLz:
1511	>	case rnemdKeLvector:
1512	>	doAngularPart = true;
1513	>	break;
1514	>	case rnemdKE:
1515	>	case rnemdRotKE:
1516	>	case rnemdFullKE:
1517	>	default:
1518	>	if (usePeriodicBoundaryConditions_)
1519	>	doLinearPart = true;
1520	>	else
1521	>	doAngularPart = true;
1522	>	break;
1523	>	}
1524	>
1525	>	for (sd = smanA.beginSelected(selei); sd != NULL;
1526	>	sd = smanA.nextSelected(selei)) {
1527
1528		Vector3d pos = sd->getPos();
1529
1530		// wrap the stuntdouble's position back into the box:
1531	+
1532	+	if (usePeriodicBoundaryConditions_)
1533	+	currentSnap_->wrapVector(pos);
1534	+
1535	+	RealType mass = sd->getMass();
1536	+	Vector3d vel = sd->getVel();
1537	+	Vector3d rPos = sd->getPos() - coordinateOrigin_;
1538	+	RealType r2;
1539	+
1540	+	hotBin.push_back(sd);
1541	+	Ph += mass * vel;
1542	+	Mh += mass;
1543	+	Kh += mass * vel.lengthSquare();
1544	+	Lh += mass * cross(rPos, vel);
1545	+	Ih -= outProduct(rPos, rPos) * mass;
1546	+	r2 = rPos.lengthSquare();
1547	+	Ih(0, 0) += mass * r2;
1548	+	Ih(1, 1) += mass * r2;
1549	+	Ih(2, 2) += mass * r2;
1550	+
1551	+	if (rnemdFluxType_ == rnemdFullKE) {
1552	+	if (sd->isDirectional()) {
1553	+	Vector3d angMom = sd->getJ();
1554	+	Mat3x3d I = sd->getI();
1555	+	if (sd->isLinear()) {
1556	+	int i = sd->linearAxis();
1557	+	int j = (i + 1) % 3;
1558	+	int k = (i + 2) % 3;
1559	+	Kh += angMom[j] * angMom[j] / I(j, j) +
1560	+	angMom[k] * angMom[k] / I(k, k);
1561	+	} else {
1562	+	Kh += angMom[0] * angMom[0] / I(0, 0) +
1563	+	angMom[1] * angMom[1] / I(1, 1) +
1564	+	angMom[2] * angMom[2] / I(2, 2);
1565	+	}
1566	+	}
1567	+	}
1568	+	}
1569	+	for (sd = smanB.beginSelected(selej); sd != NULL;
1570	+	sd = smanB.nextSelected(selej)) {
1571
1572	+	Vector3d pos = sd->getPos();
1573	+
1574	+	// wrap the stuntdouble's position back into the box:
1575	+
1576		if (usePeriodicBoundaryConditions_)
1577		currentSnap_->wrapVector(pos);
1578	+
1579	+	RealType mass = sd->getMass();
1580	+	Vector3d vel = sd->getVel();
1581	+	Vector3d rPos = sd->getPos() - coordinateOrigin_;
1582	+	RealType r2;
1583
1584	<	// which bin is this stuntdouble in?
1585	<	// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)]
1586	<
1587	<	int binNo = int(nBins_ * (pos.z() / hmat(2,2) + zShift_ + 0.5)) % nBins_;
1588	<
1589	<	// if we're in bin 0 or the middleBin
1590	<	if (binNo == 0 || binNo == midBin_) {
1591	<
1592	<	RealType mass = sd->getMass();
1593	<	Vector3d vel = sd->getVel();
1594	<
1595	<	if (binNo == 0) {
1596	<	hotBin.push_back(sd);
1597	<	//std::cerr << "before, velocity = " << vel << endl;
1598	<	Ph += mass * vel;
1599	<	//std::cerr << "after, velocity = " << vel << endl;
1600	<	Mh += mass;
1601	<	Kh += mass * vel.lengthSquare();
1602	<	if (rnemdType_ == rnemdShiftScaleVAM) {
1603	<	if (sd->isDirectional()) {
1604	<	Vector3d angMom = sd->getJ();
1605	<	Mat3x3d I = sd->getI();
1606	<	if (sd->isLinear()) {
1607	<	int i = sd->linearAxis();
1608	<	int j = (i + 1) % 3;
1609	<	int k = (i + 2) % 3;
1610	<	Kh += angMom[j] * angMom[j] / I(j, j) +
1164	<	angMom[k] * angMom[k] / I(k, k);
1165	<	} else {
1166	<	Kh += angMom[0] * angMom[0] / I(0, 0) +
1167	<	angMom[1] * angMom[1] / I(1, 1) +
1168	<	angMom[2] * angMom[2] / I(2, 2);
1169	<	}
1170	<	}
1171	<	}
1172	<	} else { //midBin_
1173	<	coldBin.push_back(sd);
1174	<	Pc += mass * vel;
1175	<	Mc += mass;
1176	<	Kc += mass * vel.lengthSquare();
1177	<	if (rnemdType_ == rnemdShiftScaleVAM) {
1178	<	if (sd->isDirectional()) {
1179	<	Vector3d angMom = sd->getJ();
1180	<	Mat3x3d I = sd->getI();
1181	<	if (sd->isLinear()) {
1182	<	int i = sd->linearAxis();
1183	<	int j = (i + 1) % 3;
1184	<	int k = (i + 2) % 3;
1185	<	Kc += angMom[j] * angMom[j] / I(j, j) +
1186	<	angMom[k] * angMom[k] / I(k, k);
1187	<	} else {
1188	<	Kc += angMom[0] * angMom[0] / I(0, 0) +
1189	<	angMom[1] * angMom[1] / I(1, 1) +
1190	<	angMom[2] * angMom[2] / I(2, 2);
1191	<	}
1192	<	}
1193	<	}
1194	<	}
1584	>	coldBin.push_back(sd);
1585	>	Pc += mass * vel;
1586	>	Mc += mass;
1587	>	Kc += mass * vel.lengthSquare();
1588	>	Lc += mass * cross(rPos, vel);
1589	>	Ic -= outProduct(rPos, rPos) * mass;
1590	>	r2 = rPos.lengthSquare();
1591	>	Ic(0, 0) += mass * r2;
1592	>	Ic(1, 1) += mass * r2;
1593	>	Ic(2, 2) += mass * r2;
1594	>
1595	>	if (rnemdFluxType_ == rnemdFullKE) {
1596	>	if (sd->isDirectional()) {
1597	>	Vector3d angMom = sd->getJ();
1598	>	Mat3x3d I = sd->getI();
1599	>	if (sd->isLinear()) {
1600	>	int i = sd->linearAxis();
1601	>	int j = (i + 1) % 3;
1602	>	int k = (i + 2) % 3;
1603	>	Kc += angMom[j] * angMom[j] / I(j, j) +
1604	>	angMom[k] * angMom[k] / I(k, k);
1605	>	} else {
1606	>	Kc += angMom[0] * angMom[0] / I(0, 0) +
1607	>	angMom[1] * angMom[1] / I(1, 1) +
1608	>	angMom[2] * angMom[2] / I(2, 2);
1609	>	}
1610	>	}
1611		}
1612		}
1613
1614		Kh *= 0.5;
1615		Kc *= 0.5;
1616	<
1201	<	std::cerr << "Mh= " << Mh << "\tKh= " << Kh << "\tMc= " << Mc
1202	<	<< "\tKc= " << Kc << endl;
1203	<	std::cerr << "Ph= " << Ph << "\tPc= " << Pc << endl;
1204	<
1616	>
1617		#ifdef IS_MPI
1618	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Ph[0], 3, MPI::REALTYPE, MPI::SUM);
1619	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Pc[0], 3, MPI::REALTYPE, MPI::SUM);
1620	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Mh, 1, MPI::REALTYPE, MPI::SUM);
1621	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kh, 1, MPI::REALTYPE, MPI::SUM);
1622	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Mc, 1, MPI::REALTYPE, MPI::SUM);
1623	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &Kc, 1, MPI::REALTYPE, MPI::SUM);
1618	>	MPI_Allreduce(MPI_IN_PLACE, &Ph[0], 3, MPI_REALTYPE, MPI_SUM,
1619	>	MPI_COMM_WORLD);
1620	>	MPI_Allreduce(MPI_IN_PLACE, &Pc[0], 3, MPI_REALTYPE, MPI_SUM,
1621	>	MPI_COMM_WORLD);
1622	>	MPI_Allreduce(MPI_IN_PLACE, &Lh[0], 3, MPI_REALTYPE, MPI_SUM,
1623	>	MPI_COMM_WORLD);
1624	>	MPI_Allreduce(MPI_IN_PLACE, &Lc[0], 3, MPI_REALTYPE, MPI_SUM,
1625	>	MPI_COMM_WORLD);
1626	>	MPI_Allreduce(MPI_IN_PLACE, &Mh, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1627	>	MPI_Allreduce(MPI_IN_PLACE, &Kh, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1628	>	MPI_Allreduce(MPI_IN_PLACE, &Mc, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1629	>	MPI_Allreduce(MPI_IN_PLACE, &Kc, 1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1630	>	MPI_Allreduce(MPI_IN_PLACE, Ih.getArrayPointer(), 9,
1631	>	MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1632	>	MPI_Allreduce(MPI_IN_PLACE, Ic.getArrayPointer(), 9,
1633	>	MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
1634		#endif
1635	+
1636
1637	+	Vector3d ac, acrec, bc, bcrec;
1638	+	Vector3d ah, ahrec, bh, bhrec;
1639	+
1640		bool successfulExchange = false;
1641		if ((Mh > 0.0) && (Mc > 0.0)) {//both slabs are not empty
1642		Vector3d vc = Pc / Mc;
1643	<	Vector3d ac = njzp_ / Mc + vc;
1644	<	RealType cNumerator = Kc - targetJzKE_ - 0.5 * Mc * ac.lengthSquare();
1643	>	ac = -momentumTarget_ / Mc + vc;
1644	>	acrec = -momentumTarget_ / Mc;
1645	>
1646	>	// We now need the inverse of the inertia tensor to calculate the
1647	>	// angular velocity of the cold slab;
1648	>	Mat3x3d Ici = Ic.inverse();
1649	>	Vector3d omegac = Ici * Lc;
1650	>	bc  = -(Ici * angularMomentumTarget_) + omegac;
1651	>	bcrec = bc - omegac;
1652	>
1653	>	RealType cNumerator = Kc - kineticTarget_;
1654	>	if (doLinearPart)
1655	>	cNumerator -= 0.5 * Mc * ac.lengthSquare();
1656	>
1657	>	if (doAngularPart)
1658	>	cNumerator -= 0.5 * ( dot(bc, Ic * bc));
1659	>
1660		if (cNumerator > 0.0) {
1661	<	RealType cDenominator = Kc - 0.5 * Mc * vc.lengthSquare();
1661	>
1662	>	RealType cDenominator = Kc;
1663	>
1664	>	if (doLinearPart)
1665	>	cDenominator -= 0.5 * Mc * vc.lengthSquare();
1666	>
1667	>	if (doAngularPart)
1668	>	cDenominator -= 0.5*(dot(omegac, Ic * omegac));
1669	>
1670		if (cDenominator > 0.0) {
1671		RealType c = sqrt(cNumerator / cDenominator);
1672		if ((c > 0.9) && (c < 1.1)) {//restrict scaling coefficients
1673	+
1674		Vector3d vh = Ph / Mh;
1675	<	Vector3d ah = jzp_ / Mh + vh;
1676	<	RealType hNumerator = Kh + targetJzKE_
1677	<	- 0.5 * Mh * ah.lengthSquare();
1678	<	if (hNumerator > 0.0) {
1679	<	RealType hDenominator = Kh - 0.5 * Mh * vh.lengthSquare();
1675	>	ah = momentumTarget_ / Mh + vh;
1676	>	ahrec = momentumTarget_ / Mh;
1677	>
1678	>	// We now need the inverse of the inertia tensor to
1679	>	// calculate the angular velocity of the hot slab;
1680	>	Mat3x3d Ihi = Ih.inverse();
1681	>	Vector3d omegah = Ihi * Lh;
1682	>	bh  = (Ihi * angularMomentumTarget_) + omegah;
1683	>	bhrec = bh - omegah;
1684	>
1685	>	RealType hNumerator = Kh + kineticTarget_;
1686	>	if (doLinearPart)
1687	>	hNumerator -= 0.5 * Mh * ah.lengthSquare();
1688	>
1689	>	if (doAngularPart)
1690	>	hNumerator -= 0.5 * ( dot(bh, Ih * bh));
1691	>
1692	>	if (hNumerator > 0.0) {
1693	>
1694	>	RealType hDenominator = Kh;
1695	>	if (doLinearPart)
1696	>	hDenominator -= 0.5 * Mh * vh.lengthSquare();
1697	>	if (doAngularPart)
1698	>	hDenominator -= 0.5*(dot(omegah, Ih * omegah));
1699	>
1700		if (hDenominator > 0.0) {
1701		RealType h = sqrt(hNumerator / hDenominator);
1702		if ((h > 0.9) && (h < 1.1)) {
1703	<	std::cerr << "cold slab scaling coefficient: " << c << "\n";
1234	<	std::cerr << "hot slab scaling coefficient: " << h << "\n";
1703	>
1704		vector<StuntDouble*>::iterator sdi;
1705		Vector3d vel;
1706	<	for (sdi = coldBin.begin(); sdi != coldBin.end(); sdi++) {
1706	>	Vector3d rPos;
1707	>
1708	>	for (sdi = coldBin.begin(); sdi != coldBin.end(); ++sdi) {
1709		//vel = (*sdi)->getVel();
1710	<	vel = ((*sdi)->getVel() - vc) * c + ac;
1710	>	rPos = (*sdi)->getPos() - coordinateOrigin_;
1711	>	if (doLinearPart)
1712	>	vel = ((*sdi)->getVel() - vc) * c + ac;
1713	>	if (doAngularPart)
1714	>	vel = ((*sdi)->getVel() - cross(omegac, rPos)) * c + cross(bc, rPos);
1715	>
1716		(*sdi)->setVel(vel);
1717	<	if (rnemdType_ == rnemdShiftScaleVAM) {
1717	>	if (rnemdFluxType_ == rnemdFullKE) {
1718		if ((*sdi)->isDirectional()) {
1719		Vector3d angMom = (*sdi)->getJ() * c;
1720		(*sdi)->setJ(angMom);
1721		}
1722		}
1723		}
1724	<	for (sdi = hotBin.begin(); sdi != hotBin.end(); sdi++) {
1724	>	for (sdi = hotBin.begin(); sdi != hotBin.end(); ++sdi) {
1725		//vel = (*sdi)->getVel();
1726	<	vel = ((*sdi)->getVel() - vh) * h + ah;
1726	>	rPos = (*sdi)->getPos() - coordinateOrigin_;
1727	>	if (doLinearPart)
1728	>	vel = ((*sdi)->getVel() - vh) * h + ah;
1729	>	if (doAngularPart)
1730	>	vel = ((*sdi)->getVel() - cross(omegah, rPos)) * h + cross(bh, rPos);
1731	>
1732		(*sdi)->setVel(vel);
1733	<	if (rnemdType_ == rnemdShiftScaleVAM) {
1733	>	if (rnemdFluxType_ == rnemdFullKE) {
1734		if ((*sdi)->isDirectional()) {
1735		Vector3d angMom = (*sdi)->getJ() * h;
1736		(*sdi)->setJ(angMom);
#	Line 1257 | Line 1738 | namespace OpenMD {
1738		}
1739		}
1740		successfulExchange = true;
1741	<	exchangeSum_ += targetFlux_;
1742	<	// this is a redundant variable for doShiftScale() so that
1743	<	// RNEMD can output one exchange quantity needed in a job.
1263	<	// need a better way to do this.
1741	>	kineticExchange_ += kineticTarget_;
1742	>	momentumExchange_ += momentumTarget_;
1743	>	angularMomentumExchange_ += angularMomentumTarget_;
1744		}
1745		}
1746		}
#	Line 1270 | Line 1750 | namespace OpenMD {
1750		}
1751		if (successfulExchange != true) {
1752		sprintf(painCave.errMsg,
1753	<	"RNEMD: exchange NOT performed!\n");
1753	>	"RNEMD::doVSS exchange NOT performed - roots that solve\n"
1754	>	"\tthe constraint equations may not exist or there may be\n"
1755	>	"\tno selected objects in one or both slabs.\n");
1756		painCave.isFatal = 0;
1757		painCave.severity = OPENMD_INFO;
1758		simError();
#	Line 1278 | Line 1760 | namespace OpenMD {
1760		}
1761		}
1762
1763	<	void RNEMD::doRNEMD() {
1763	>	RealType RNEMD::getDividingArea() {
1764
1765	<	switch(rnemdType_) {
1766	<	case rnemdKineticScale :
1767	<	case rnemdKineticScaleVAM :
1768	<	case rnemdKineticScaleAM :
1769	<	case rnemdPxScale :
1770	<	case rnemdPyScale :
1771	<	case rnemdPzScale :
1772	<	doScale();
1773	<	break;
1774	<	case rnemdKineticSwap :
1775	<	case rnemdPx :
1776	<	case rnemdPy :
1777	<	case rnemdPz :
1778	<	doSwap();
1779	<	break;
1780	<	case rnemdShiftScaleV :
1781	<	case rnemdShiftScaleVAM :
1782	<	doShiftScale();
1765	>	if (hasDividingArea_) return dividingArea_;
1766	>
1767	>	RealType areaA, areaB;
1768	>	Snapshot* snap = info_->getSnapshotManager()->getCurrentSnapshot();
1769	>
1770	>	if (hasSelectionA_) {
1771	>
1772	>	if (evaluatorA_.hasSurfaceArea())
1773	>	areaA = evaluatorA_.getSurfaceArea();
1774	>	else {
1775	>
1776	>	int isd;
1777	>	StuntDouble* sd;
1778	>	vector<StuntDouble*> aSites;
1779	>	seleManA_.setSelectionSet(evaluatorA_.evaluate());
1780	>	for (sd = seleManA_.beginSelected(isd); sd != NULL;
1781	>	sd = seleManA_.nextSelected(isd)) {
1782	>	aSites.push_back(sd);
1783	>	}
1784	>	#if defined(HAVE_QHULL)
1785	>	ConvexHull* surfaceMeshA = new ConvexHull();
1786	>	surfaceMeshA->computeHull(aSites);
1787	>	areaA = surfaceMeshA->getArea();
1788	>	delete surfaceMeshA;
1789	>	#else
1790	>	sprintf( painCave.errMsg,
1791	>	"RNEMD::getDividingArea : Hull calculation is not possible\n"
1792	>	"\twithout libqhull. Please rebuild OpenMD with qhull enabled.");
1793	>	painCave.severity = OPENMD_ERROR;
1794	>	painCave.isFatal = 1;
1795	>	simError();
1796	>	#endif
1797	>	}
1798	>
1799	>	} else {
1800	>	if (usePeriodicBoundaryConditions_) {
1801	>	// in periodic boundaries, the surface area is twice the x-y
1802	>	// area of the current box:
1803	>	areaA = 2.0 * snap->getXYarea();
1804	>	} else {
1805	>	// in non-periodic simulations, without explicitly setting
1806	>	// selections, the sphere radius sets the surface area of the
1807	>	// dividing surface:
1808	>	areaA = 4.0 * M_PI * pow(sphereARadius_, 2);
1809	>	}
1810	>	}
1811	>
1812	>	if (hasSelectionB_) {
1813	>	if (evaluatorB_.hasSurfaceArea()) {
1814	>	areaB = evaluatorB_.getSurfaceArea();
1815	>	} else {
1816	>
1817	>	int isd;
1818	>	StuntDouble* sd;
1819	>	vector<StuntDouble*> bSites;
1820	>	seleManB_.setSelectionSet(evaluatorB_.evaluate());
1821	>	for (sd = seleManB_.beginSelected(isd); sd != NULL;
1822	>	sd = seleManB_.nextSelected(isd)) {
1823	>	bSites.push_back(sd);
1824	>	}
1825	>
1826	>	#if defined(HAVE_QHULL)
1827	>	ConvexHull* surfaceMeshB = new ConvexHull();
1828	>	surfaceMeshB->computeHull(bSites);
1829	>	areaB = surfaceMeshB->getArea();
1830	>	delete surfaceMeshB;
1831	>	#else
1832	>	sprintf( painCave.errMsg,
1833	>	"RNEMD::getDividingArea : Hull calculation is not possible\n"
1834	>	"\twithout libqhull. Please rebuild OpenMD with qhull enabled.");
1835	>	painCave.severity = OPENMD_ERROR;
1836	>	painCave.isFatal = 1;
1837	>	simError();
1838	>	#endif
1839	>	}
1840	>
1841	>	} else {
1842	>	if (usePeriodicBoundaryConditions_) {
1843	>	// in periodic boundaries, the surface area is twice the x-y
1844	>	// area of the current box:
1845	>	areaB = 2.0 * snap->getXYarea();
1846	>	} else {
1847	>	// in non-periodic simulations, without explicitly setting
1848	>	// selections, but if a sphereBradius has been set, just use that:
1849	>	areaB = 4.0 * M_PI * pow(sphereBRadius_, 2);
1850	>	}
1851	>	}
1852	>
1853	>	dividingArea_ = min(areaA, areaB);
1854	>	hasDividingArea_ = true;
1855	>	return dividingArea_;
1856	>	}
1857	>
1858	>	void RNEMD::doRNEMD() {
1859	>	if (!doRNEMD_) return;
1860	>	trialCount_++;
1861	>
1862	>	// object evaluator:
1863	>	evaluator_.loadScriptString(rnemdObjectSelection_);
1864	>	seleMan_.setSelectionSet(evaluator_.evaluate());
1865	>
1866	>	evaluatorA_.loadScriptString(selectionA_);
1867	>	evaluatorB_.loadScriptString(selectionB_);
1868	>
1869	>	seleManA_.setSelectionSet(evaluatorA_.evaluate());
1870	>	seleManB_.setSelectionSet(evaluatorB_.evaluate());
1871	>
1872	>	commonA_ = seleManA_ & seleMan_;
1873	>	commonB_ = seleManB_ & seleMan_;
1874	>
1875	>	// Target exchange quantities (in each exchange) = dividingArea * dt * flux
1876	>	// dt = exchange time interval
1877	>	// flux = target flux
1878	>	// dividingArea = smallest dividing surface between the two regions
1879	>
1880	>	hasDividingArea_ = false;
1881	>	RealType area = getDividingArea();
1882	>
1883	>	kineticTarget_ = kineticFlux_ * exchangeTime_ * area;
1884	>	momentumTarget_ = momentumFluxVector_ * exchangeTime_ * area;
1885	>	angularMomentumTarget_ = angularMomentumFluxVector_ * exchangeTime_ * area;
1886	>
1887	>	switch(rnemdMethod_) {
1888	>	case rnemdSwap:
1889	>	doSwap(commonA_, commonB_);
1890		break;
1891	<	case rnemdUnknown :
1891	>	case rnemdNIVS:
1892	>	doNIVS(commonA_, commonB_);
1893	>	break;
1894	>	case rnemdVSS:
1895	>	doVSS(commonA_, commonB_);
1896	>	break;
1897	>	case rnemdUnkownMethod:
1898		default :
1899		break;
1900		}
1901		}
1902
1903		void RNEMD::collectData() {
1904	<
1904	>	if (!doRNEMD_) return;
1905		Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
1906	+
1907	+	// collectData can be called more frequently than the doRNEMD, so use the
1908	+	// computed area from the last exchange time:
1909	+	RealType area = getDividingArea();
1910	+	areaAccumulator_->add(area);
1911		Mat3x3d hmat = currentSnap_->getHmat();
1912	+	Vector3d u = angularMomentumFluxVector_;
1913	+	u.normalize();
1914
1915		seleMan_.setSelectionSet(evaluator_.evaluate());
1916
1917	<	int selei;
1917	>	int selei(0);
1918		StuntDouble* sd;
1919	<	int idx;
1919	>	int binNo;
1920	>	RealType mass;
1921	>	Vector3d vel;
1922	>	Vector3d rPos;
1923	>	RealType KE;
1924	>	Vector3d L;
1925	>	Mat3x3d I;
1926	>	RealType r2;
1927
1928	+	vector<RealType> binMass(nBins_, 0.0);
1929	+	vector<Vector3d> binP(nBins_, V3Zero);
1930	+	vector<RealType> binOmega(nBins_, 0.0);
1931	+	vector<Vector3d> binL(nBins_, V3Zero);
1932	+	vector<Mat3x3d>  binI(nBins_);
1933	+	vector<RealType> binKE(nBins_, 0.0);
1934	+	vector<int> binDOF(nBins_, 0);
1935	+	vector<int> binCount(nBins_, 0);
1936	+
1937		// alternative approach, track all molecules instead of only those
1938		// selected for scaling/swapping:
1939		/*
1940	<	SimInfo::MoleculeIterator miter;
1941	<	vector<StuntDouble*>::iterator iiter;
1942	<	Molecule* mol;
1943	<	StuntDouble* integrableObject;
1944	<	for (mol = info_->beginMolecule(miter); mol != NULL;
1945	<	mol = info_->nextMolecule(miter))
1946	<	integrableObject is essentially sd
1947	<	for (integrableObject = mol->beginIntegrableObject(iiter);
1948	<	integrableObject != NULL;
1949	<	integrableObject = mol->nextIntegrableObject(iiter))
1940	>	SimInfo::MoleculeIterator miter;
1941	>	vector<StuntDouble*>::iterator iiter;
1942	>	Molecule* mol;
1943	>	StuntDouble* sd;
1944	>	for (mol = info_->beginMolecule(miter); mol != NULL;
1945	>	mol = info_->nextMolecule(miter))
1946	>	sd is essentially sd
1947	>	for (sd = mol->beginIntegrableObject(iiter);
1948	>	sd != NULL;
1949	>	sd = mol->nextIntegrableObject(iiter))
1950		*/
1951	+
1952		for (sd = seleMan_.beginSelected(selei); sd != NULL;
1953	<	sd = seleMan_.nextSelected(selei)) {
1954	<
1336	<	idx = sd->getLocalIndex();
1337	<
1953	>	sd = seleMan_.nextSelected(selei)) {
1954	>
1955		Vector3d pos = sd->getPos();
1956
1957		// wrap the stuntdouble's position back into the box:
1958
1959	<	if (usePeriodicBoundaryConditions_)
1959	>	if (usePeriodicBoundaryConditions_) {
1960		currentSnap_->wrapVector(pos);
1961	<
1962	<	// which bin is this stuntdouble in?
1963	<	// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)]
1964	<
1965	<	int binNo = int(rnemdLogWidth_ * (pos.z() / hmat(2,2) + 0.5)) %
1966	<	rnemdLogWidth_;
1967	<	// no symmetrization allowed due to arbitary rnemdLogWidth_
1968	<	/*
1969	<	if (rnemdLogWidth_ == midBin_ + 1)
1970	<	if (binNo > midBin_)
1354	<	binNo = nBins_ - binNo;
1355	<	*/
1356	<	RealType mass = sd->getMass();
1357	<	mHist_[binNo] += mass;
1358	<	Vector3d vel = sd->getVel();
1359	<	RealType value;
1360	<	//RealType xVal, yVal, zVal;
1961	>	// which bin is this stuntdouble in?
1962	>	// wrapped positions are in the range [-0.5*hmat(2,2), +0.5*hmat(2,2)]
1963	>	// Shift molecules by half a box to have bins start at 0
1964	>	// The modulo operator is used to wrap the case when we are
1965	>	// beyond the end of the bins back to the beginning.
1966	>	binNo = int(nBins_ * (pos.z() / hmat(2,2) + 0.5)) % nBins_;
1967	>	} else {
1968	>	Vector3d rPos = pos - coordinateOrigin_;
1969	>	binNo = int(rPos.length() / binWidth_);
1970	>	}
1971
1972	<	if (outputTemp_) {
1973	<	value = mass * vel.lengthSquare();
1974	<	tempCount_[binNo] += 3;
1975	<	if (sd->isDirectional()) {
1976	<	Vector3d angMom = sd->getJ();
1977	<	Mat3x3d I = sd->getI();
1978	<	if (sd->isLinear()) {
1979	<	int i = sd->linearAxis();
1980	<	int j = (i + 1) % 3;
1981	<	int k = (i + 2) % 3;
1982	<	value += angMom[j] * angMom[j] / I(j, j) +
1983	<	angMom[k] * angMom[k] / I(k, k);
1984	<	tempCount_[binNo] +=2;
1985	<	} else {
1986	<	value += angMom[0] * angMom[0] / I(0, 0) +
1987	<	angMom[1]*angMom[1]/I(1, 1) +
1988	<	angMom[2]*angMom[2]/I(2, 2);
1989	<	tempCount_[binNo] +=3;
1990	<	}
1991	<	}
1992	<	value = value / PhysicalConstants::energyConvert
1993	<	/ PhysicalConstants::kb;//may move to getStatus()
1994	<	tempHist_[binNo] += value;
1972	>	mass = sd->getMass();
1973	>	vel = sd->getVel();
1974	>	rPos = sd->getPos() - coordinateOrigin_;
1975	>	KE = 0.5 * mass * vel.lengthSquare();
1976	>	L = mass * cross(rPos, vel);
1977	>	I = outProduct(rPos, rPos) * mass;
1978	>	r2 = rPos.lengthSquare();
1979	>	I(0, 0) += mass * r2;
1980	>	I(1, 1) += mass * r2;
1981	>	I(2, 2) += mass * r2;
1982	>
1983	>	// Project the relative position onto a plane perpendicular to
1984	>	// the angularMomentumFluxVector:
1985	>	// Vector3d rProj = rPos - dot(rPos, u) * u;
1986	>	// Project the velocity onto a plane perpendicular to the
1987	>	// angularMomentumFluxVector:
1988	>	// Vector3d vProj = vel  - dot(vel, u) * u;
1989	>	// Compute angular velocity vector (should be nearly parallel to
1990	>	// angularMomentumFluxVector
1991	>	// Vector3d aVel = cross(rProj, vProj);
1992	>
1993	>	if (binNo >= 0 && binNo < nBins_)  {
1994	>	binCount[binNo]++;
1995	>	binMass[binNo] += mass;
1996	>	binP[binNo] += mass*vel;
1997	>	binKE[binNo] += KE;
1998	>	binI[binNo] += I;
1999	>	binL[binNo] += L;
2000	>	binDOF[binNo] += 3;
2001	>
2002	>	if (sd->isDirectional()) {
2003	>	Vector3d angMom = sd->getJ();
2004	>	Mat3x3d Ia = sd->getI();
2005	>	if (sd->isLinear()) {
2006	>	int i = sd->linearAxis();
2007	>	int j = (i + 1) % 3;
2008	>	int k = (i + 2) % 3;
2009	>	binKE[binNo] += 0.5 * (angMom[j] * angMom[j] / Ia(j, j) +
2010	>	angMom[k] * angMom[k] / Ia(k, k));
2011	>	binDOF[binNo] += 2;
2012	>	} else {
2013	>	binKE[binNo] += 0.5 * (angMom[0] * angMom[0] / Ia(0, 0) +
2014	>	angMom[1] * angMom[1] / Ia(1, 1) +
2015	>	angMom[2] * angMom[2] / Ia(2, 2));
2016	>	binDOF[binNo] += 3;
2017	>	}
2018	>	}
2019		}
2020	<	if (outputVx_) {
1387	<	value = mass * vel[0];
1388	<	//vxzCount_[binNo]++;
1389	<	pxzHist_[binNo] += value;
1390	<	}
1391	<	if (outputVy_) {
1392	<	value = mass * vel[1];
1393	<	//vyzCount_[binNo]++;
1394	<	pyzHist_[binNo] += value;
1395	<	}
2020	>	}
2021
2022	<	if (output3DTemp_) {
2023	<	value = mass * vel.x() * vel.x();
2024	<	xTempHist_[binNo] += value;
2025	<	value = mass * vel.y() * vel.y() / PhysicalConstants::energyConvert
2026	<	/ PhysicalConstants::kb;
2027	<	yTempHist_[binNo] += value;
2028	<	value = mass * vel.z() * vel.z() / PhysicalConstants::energyConvert
2029	<	/ PhysicalConstants::kb;
2030	<	zTempHist_[binNo] += value;
2031	<	xyzTempCount_[binNo]++;
2022	>	#ifdef IS_MPI
2023	>
2024	>	for (int i = 0; i < nBins_; i++) {
2025	>
2026	>	MPI_Allreduce(MPI_IN_PLACE, &binCount[i],
2027	>	1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
2028	>	MPI_Allreduce(MPI_IN_PLACE, &binMass[i],
2029	>	1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
2030	>	MPI_Allreduce(MPI_IN_PLACE, binP[i].getArrayPointer(),
2031	>	3, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
2032	>	MPI_Allreduce(MPI_IN_PLACE, binL[i].getArrayPointer(),
2033	>	3, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
2034	>	MPI_Allreduce(MPI_IN_PLACE, binI[i].getArrayPointer(),
2035	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
2036	>	MPI_Allreduce(MPI_IN_PLACE, &binKE[i],
2037	>	1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
2038	>	MPI_Allreduce(MPI_IN_PLACE, &binDOF[i],
2039	>	1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
2040	>	//MPI_Allreduce(MPI_IN_PLACE, &binOmega[i],
2041	>	//                          1, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
2042	>	}
2043	>
2044	>	#endif
2045	>
2046	>	Vector3d omega;
2047	>	RealType den;
2048	>	RealType temp;
2049	>	RealType z;
2050	>	RealType r;
2051	>	for (int i = 0; i < nBins_; i++) {
2052	>	if (usePeriodicBoundaryConditions_) {
2053	>	z = (((RealType)i + 0.5) / (RealType)nBins_) * hmat(2,2);
2054	>	den = binMass[i] * nBins_ * PhysicalConstants::densityConvert
2055	>	/ currentSnap_->getVolume() ;
2056	>	} else {
2057	>	r = (((RealType)i + 0.5) * binWidth_);
2058	>	RealType rinner = (RealType)i * binWidth_;
2059	>	RealType router = (RealType)(i+1) * binWidth_;
2060	>	den = binMass[i] * 3.0 * PhysicalConstants::densityConvert
2061	>	/ (4.0 * M_PI * (pow(router,3) - pow(rinner,3)));
2062		}
2063	<	if (outputRotTemp_) {
1409	<	if (sd->isDirectional()) {
1410	<	Vector3d angMom = sd->getJ();
1411	<	Mat3x3d I = sd->getI();
1412	<	if (sd->isLinear()) {
1413	<	int i = sd->linearAxis();
1414	<	int j = (i + 1) % 3;
1415	<	int k = (i + 2) % 3;
1416	<	value = angMom[j] * angMom[j] / I(j, j) +
1417	<	angMom[k] * angMom[k] / I(k, k);
1418	<	rotTempCount_[binNo] +=2;
1419	<	} else {
1420	<	value = angMom[0] * angMom[0] / I(0, 0) +
1421	<	angMom[1] * angMom[1] / I(1, 1) +
1422	<	angMom[2] * angMom[2] / I(2, 2);
1423	<	rotTempCount_[binNo] +=3;
1424	<	}
1425	<	}
1426	<	value = value / PhysicalConstants::energyConvert
1427	<	/ PhysicalConstants::kb;//may move to getStatus()
1428	<	rotTempHist_[binNo] += value;
1429	<	}
2063	>	vel = binP[i] / binMass[i];
2064
2065	+	omega = binI[i].inverse() * binL[i];
2066	+
2067	+	// omega = binOmega[i] / binCount[i];
2068	+
2069	+	if (binCount[i] > 0) {
2070	+	// only add values if there are things to add
2071	+	temp = 2.0 * binKE[i] / (binDOF[i] * PhysicalConstants::kb *
2072	+	PhysicalConstants::energyConvert);
2073	+
2074	+	for (unsigned int j = 0; j < outputMask_.size(); ++j) {
2075	+	if(outputMask_[j]) {
2076	+	switch(j) {
2077	+	case Z:
2078	+	dynamic_cast<Accumulator *>(data_[j].accumulator[i])->add(z);
2079	+	break;
2080	+	case R:
2081	+	dynamic_cast<Accumulator *>(data_[j].accumulator[i])->add(r);
2082	+	break;
2083	+	case TEMPERATURE:
2084	+	dynamic_cast<Accumulator *>(data_[j].accumulator[i])->add(temp);
2085	+	break;
2086	+	case VELOCITY:
2087	+	dynamic_cast<VectorAccumulator *>(data_[j].accumulator[i])->add(vel);
2088	+	break;
2089	+	case ANGULARVELOCITY:
2090	+	dynamic_cast<VectorAccumulator *>(data_[j].accumulator[i])->add(omega);
2091	+	break;
2092	+	case DENSITY:
2093	+	dynamic_cast<Accumulator *>(data_[j].accumulator[i])->add(den);
2094	+	break;
2095	+	}
2096	+	}
2097	+	}
2098	+	}
2099		}
2100	+	hasData_ = true;
2101		}
2102
2103		void RNEMD::getStarted() {
2104	+	if (!doRNEMD_) return;
2105	+	hasDividingArea_ = false;
2106		collectData();
2107	<	/*now can output profile in step 0, but might not be useful;
1437	<	Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
1438	<	Stats& stat = currentSnap_->statData;
1439	<	stat[Stats::RNEMD_EXCHANGE_TOTAL] = exchangeSum_;
1440	<	*/
1441	<	//may output a header for the log file here
1442	<	getStatus();
2107	>	writeOutputFile();
2108		}
2109
2110	<	void RNEMD::getStatus() {
2111	<
2112	<	Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
2113	<	Stats& stat = currentSnap_->statData;
2114	<	RealType time = currentSnap_->getTime();
2115	<
2116	<	stat[Stats::RNEMD_EXCHANGE_TOTAL] = exchangeSum_;
2117	<	//or to be more meaningful, define another item as exchangeSum_ / time
2118	<	int j;
2119	<
2120	<	#ifdef IS_MPI
2121	<
2122	<	// all processors have the same number of bins, and STL vectors pack their
2123	<	// arrays, so in theory, this should be safe:
2124	<
2125	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &mHist_[0],
2126	<	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
2127	<	if (outputTemp_) {
1463	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &tempHist_[0],
1464	<	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1465	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &tempCount_[0],
1466	<	rnemdLogWidth_, MPI::INT, MPI::SUM);
1467	<	}
1468	<	if (outputVx_) {
1469	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &pxzHist_[0],
1470	<	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1471	<	//MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &vxzCount_[0],
1472	<	//                        rnemdLogWidth_, MPI::INT, MPI::SUM);
1473	<	}
1474	<	if (outputVy_) {
1475	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &pyzHist_[0],
1476	<	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1477	<	//MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &vyzCount_[0],
1478	<	//                        rnemdLogWidth_, MPI::INT, MPI::SUM);
2110	>	void RNEMD::parseOutputFileFormat(const std::string& format) {
2111	>	if (!doRNEMD_) return;
2112	>	StringTokenizer tokenizer(format, " ,;|\t\n\r");
2113	>
2114	>	while(tokenizer.hasMoreTokens()) {
2115	>	std::string token(tokenizer.nextToken());
2116	>	toUpper(token);
2117	>	OutputMapType::iterator i = outputMap_.find(token);
2118	>	if (i != outputMap_.end()) {
2119	>	outputMask_.set(i->second);
2120	>	} else {
2121	>	sprintf( painCave.errMsg,
2122	>	"RNEMD::parseOutputFileFormat: %s is not a recognized\n"
2123	>	"\toutputFileFormat keyword.\n", token.c_str() );
2124	>	painCave.isFatal = 0;
2125	>	painCave.severity = OPENMD_ERROR;
2126	>	simError();
2127	>	}
2128		}
2129	<	if (output3DTemp_) {
2130	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &xTempHist_[0],
2131	<	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
2132	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &yTempHist_[0],
2133	<	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
2134	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &zTempHist_[0],
2135	<	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1487	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &xyzTempCount_[0],
1488	<	rnemdLogWidth_, MPI::INT, MPI::SUM);
1489	<	}
1490	<	if (outputRotTemp_) {
1491	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &rotTempHist_[0],
1492	<	rnemdLogWidth_, MPI::REALTYPE, MPI::SUM);
1493	<	MPI::COMM_WORLD.Allreduce(MPI::IN_PLACE, &rotTempCount_[0],
1494	<	rnemdLogWidth_, MPI::INT, MPI::SUM);
1495	<	}
1496	<
2129	>	}
2130	>
2131	>	void RNEMD::writeOutputFile() {
2132	>	if (!doRNEMD_) return;
2133	>	if (!hasData_) return;
2134	>
2135	>	#ifdef IS_MPI
2136		// If we're the root node, should we print out the results
2137	<	int worldRank = MPI::COMM_WORLD.Get_rank();
2137	>	int worldRank;
2138	>	MPI_Comm_rank( MPI_COMM_WORLD, &worldRank);
2139	>
2140		if (worldRank == 0) {
2141		#endif
2142	+	rnemdFile_.open(rnemdFileName_.c_str(), std::ios::out | std::ios::trunc );
2143	+
2144	+	if( !rnemdFile_ ){
2145	+	sprintf( painCave.errMsg,
2146	+	"Could not open \"%s\" for RNEMD output.\n",
2147	+	rnemdFileName_.c_str());
2148	+	painCave.isFatal = 1;
2149	+	simError();
2150	+	}
2151
2152	<	if (outputTemp_) {
2153	<	tempLog_ << time;
2154	<	for (j = 0; j < rnemdLogWidth_; j++) {
2155	<	tempLog_ << "\t" << tempHist_[j] / (RealType)tempCount_[j];
2156	<	}
2157	<	tempLog_ << endl;
2152	>	Snapshot* currentSnap_ = info_->getSnapshotManager()->getCurrentSnapshot();
2153	>
2154	>	RealType time = currentSnap_->getTime();
2155	>	RealType avgArea;
2156	>	areaAccumulator_->getAverage(avgArea);
2157	>
2158	>	RealType Jz(0.0);
2159	>	Vector3d JzP(V3Zero);
2160	>	Vector3d JzL(V3Zero);
2161	>	if (time >= info_->getSimParams()->getDt()) {
2162	>	Jz = kineticExchange_ / (time * avgArea)
2163	>	/ PhysicalConstants::energyConvert;
2164	>	JzP = momentumExchange_ / (time * avgArea);
2165	>	JzL = angularMomentumExchange_ / (time * avgArea);
2166		}
2167	<	if (outputVx_) {
2168	<	vxzLog_ << time;
2169	<	for (j = 0; j < rnemdLogWidth_; j++) {
2170	<	vxzLog_ << "\t" << pxzHist_[j] / mHist_[j];
2171	<	}
2172	<	vxzLog_ << endl;
2167	>
2168	>	rnemdFile_ << "#######################################################\n";
2169	>	rnemdFile_ << "# RNEMD {\n";
2170	>
2171	>	map<string, RNEMDMethod>::iterator mi;
2172	>	for(mi = stringToMethod_.begin(); mi != stringToMethod_.end(); ++mi) {
2173	>	if ( (*mi).second == rnemdMethod_)
2174	>	rnemdFile_ << "#    exchangeMethod  = \"" << (*mi).first << "\";\n";
2175		}
2176	<	if (outputVy_) {
2177	<	vyzLog_ << time;
2178	<	for (j = 0; j < rnemdLogWidth_; j++) {
2179	<	vyzLog_ << "\t" << pyzHist_[j] / mHist_[j];
1520	<	}
1521	<	vyzLog_ << endl;
2176	>	map<string, RNEMDFluxType>::iterator fi;
2177	>	for(fi = stringToFluxType_.begin(); fi != stringToFluxType_.end(); ++fi) {
2178	>	if ( (*fi).second == rnemdFluxType_)
2179	>	rnemdFile_ << "#    fluxType  = \"" << (*fi).first << "\";\n";
2180		}
2181	+
2182	+	rnemdFile_ << "#    exchangeTime = " << exchangeTime_ << ";\n";
2183
2184	<	if (output3DTemp_) {
2185	<	RealType temp;
2186	<	xTempLog_ << time;
2187	<	for (j = 0; j < rnemdLogWidth_; j++) {
2188	<	if (outputVx_)
2189	<	xTempHist_[j] -= pxzHist_[j] * pxzHist_[j] / mHist_[j];
2190	<	temp = xTempHist_[j] / (RealType)xyzTempCount_[j]
2191	<	/ PhysicalConstants::energyConvert / PhysicalConstants::kb;
2192	<	xTempLog_ << "\t" << temp;
2184	>	rnemdFile_ << "#    objectSelection = \""
2185	>	<< rnemdObjectSelection_ << "\";\n";
2186	>	rnemdFile_ << "#    selectionA = \"" << selectionA_ << "\";\n";
2187	>	rnemdFile_ << "#    selectionB = \"" << selectionB_ << "\";\n";
2188	>	rnemdFile_ << "# }\n";
2189	>	rnemdFile_ << "#######################################################\n";
2190	>	rnemdFile_ << "# RNEMD report:\n";
2191	>	rnemdFile_ << "#      running time = " << time << " fs\n";
2192	>	rnemdFile_ << "# Target flux:\n";
2193	>	rnemdFile_ << "#           kinetic = "
2194	>	<< kineticFlux_ / PhysicalConstants::energyConvert
2195	>	<< " (kcal/mol/A^2/fs)\n";
2196	>	rnemdFile_ << "#          momentum = " << momentumFluxVector_
2197	>	<< " (amu/A/fs^2)\n";
2198	>	rnemdFile_ << "#  angular momentum = " << angularMomentumFluxVector_
2199	>	<< " (amu/A^2/fs^2)\n";
2200	>	rnemdFile_ << "# Target one-time exchanges:\n";
2201	>	rnemdFile_ << "#          kinetic = "
2202	>	<< kineticTarget_ / PhysicalConstants::energyConvert
2203	>	<< " (kcal/mol)\n";
2204	>	rnemdFile_ << "#          momentum = " << momentumTarget_
2205	>	<< " (amu*A/fs)\n";
2206	>	rnemdFile_ << "#  angular momentum = " << angularMomentumTarget_
2207	>	<< " (amu*A^2/fs)\n";
2208	>	rnemdFile_ << "# Actual exchange totals:\n";
2209	>	rnemdFile_ << "#          kinetic = "
2210	>	<< kineticExchange_ / PhysicalConstants::energyConvert
2211	>	<< " (kcal/mol)\n";
2212	>	rnemdFile_ << "#          momentum = " << momentumExchange_
2213	>	<< " (amu*A/fs)\n";
2214	>	rnemdFile_ << "#  angular momentum = " << angularMomentumExchange_
2215	>	<< " (amu*A^2/fs)\n";
2216	>	rnemdFile_ << "# Actual flux:\n";
2217	>	rnemdFile_ << "#          kinetic = " << Jz
2218	>	<< " (kcal/mol/A^2/fs)\n";
2219	>	rnemdFile_ << "#          momentum = " << JzP
2220	>	<< " (amu/A/fs^2)\n";
2221	>	rnemdFile_ << "#  angular momentum = " << JzL
2222	>	<< " (amu/A^2/fs^2)\n";
2223	>	rnemdFile_ << "# Exchange statistics:\n";
2224	>	rnemdFile_ << "#               attempted = " << trialCount_ << "\n";
2225	>	rnemdFile_ << "#                  failed = " << failTrialCount_ << "\n";
2226	>	if (rnemdMethod_ == rnemdNIVS) {
2227	>	rnemdFile_ << "#  NIVS root-check errors = "
2228	>	<< failRootCount_ << "\n";
2229	>	}
2230	>	rnemdFile_ << "#######################################################\n";
2231	>
2232	>
2233	>
2234	>	//write title
2235	>	rnemdFile_ << "#";
2236	>	for (unsigned int i = 0; i < outputMask_.size(); ++i) {
2237	>	if (outputMask_[i]) {
2238	>	rnemdFile_ << "\t" << data_[i].title <<
2239	>	"(" << data_[i].units << ")";
2240	>	// add some extra tabs for column alignment
2241	>	if (data_[i].dataType == "Vector3d") rnemdFile_ << "\t\t";
2242		}
1534	–	xTempLog_ << endl;
1535	–	yTempLog_ << time;
1536	–	for (j = 0; j < rnemdLogWidth_; j++) {
1537	–	yTempLog_ << "\t" << yTempHist_[j] / (RealType)xyzTempCount_[j];
1538	–	}
1539	–	yTempLog_ << endl;
1540	–	zTempLog_ << time;
1541	–	for (j = 0; j < rnemdLogWidth_; j++) {
1542	–	zTempLog_ << "\t" << zTempHist_[j] / (RealType)xyzTempCount_[j];
1543	–	}
1544	–	zTempLog_ << endl;
2243		}
2244	<	if (outputRotTemp_) {
2245	<	rotTempLog_ << time;
2246	<	for (j = 0; j < rnemdLogWidth_; j++) {
2247	<	rotTempLog_ << "\t" << rotTempHist_[j] / (RealType)rotTempCount_[j];
2248	<	}
2249	<	rotTempLog_ << endl;
2250	<	}
2244	>	rnemdFile_ << std::endl;
2245	>
2246	>	rnemdFile_.precision(8);
2247	>
2248	>	for (int j = 0; j < nBins_; j++) {
2249	>
2250	>	for (unsigned int i = 0; i < outputMask_.size(); ++i) {
2251	>	if (outputMask_[i]) {
2252	>	if (data_[i].dataType == "RealType")
2253	>	writeReal(i,j);
2254	>	else if (data_[i].dataType == "Vector3d")
2255	>	writeVector(i,j);
2256	>	else {
2257	>	sprintf( painCave.errMsg,
2258	>	"RNEMD found an unknown data type for: %s ",
2259	>	data_[i].title.c_str());
2260	>	painCave.isFatal = 1;
2261	>	simError();
2262	>	}
2263	>	}
2264	>	}
2265	>	rnemdFile_ << std::endl;
2266	>
2267	>	}
2268
2269	+	rnemdFile_ << "#######################################################\n";
2270	+	rnemdFile_ << "# 95% confidence intervals in those quantities follow:\n";
2271	+	rnemdFile_ << "#######################################################\n";
2272	+
2273	+
2274	+	for (int j = 0; j < nBins_; j++) {
2275	+	rnemdFile_ << "#";
2276	+	for (unsigned int i = 0; i < outputMask_.size(); ++i) {
2277	+	if (outputMask_[i]) {
2278	+	if (data_[i].dataType == "RealType")
2279	+	writeRealErrorBars(i,j);
2280	+	else if (data_[i].dataType == "Vector3d")
2281	+	writeVectorErrorBars(i,j);
2282	+	else {
2283	+	sprintf( painCave.errMsg,
2284	+	"RNEMD found an unknown data type for: %s ",
2285	+	data_[i].title.c_str());
2286	+	painCave.isFatal = 1;
2287	+	simError();
2288	+	}
2289	+	}
2290	+	}
2291	+	rnemdFile_ << std::endl;
2292	+
2293	+	}
2294	+
2295	+	rnemdFile_.flush();
2296	+	rnemdFile_.close();
2297	+
2298		#ifdef IS_MPI
2299		}
2300		#endif
2301	+
2302	+	}
2303	+
2304	+	void RNEMD::writeReal(int index, unsigned int bin) {
2305	+	if (!doRNEMD_) return;
2306	+	assert(index >=0 && index < ENDINDEX);
2307	+	assert(int(bin) < nBins_);
2308	+	RealType s;
2309	+	int count;
2310	+
2311	+	count = data_[index].accumulator[bin]->count();
2312	+	if (count == 0) return;
2313	+
2314	+	dynamic_cast<Accumulator *>(data_[index].accumulator[bin])->getAverage(s);
2315	+
2316	+	if (! isinf(s) && ! isnan(s)) {
2317	+	rnemdFile_ << "\t" << s;
2318	+	} else{
2319	+	sprintf( painCave.errMsg,
2320	+	"RNEMD detected a numerical error writing: %s for bin %u",
2321	+	data_[index].title.c_str(), bin);
2322	+	painCave.isFatal = 1;
2323	+	simError();
2324	+	}
2325	+	}
2326	+
2327	+	void RNEMD::writeVector(int index, unsigned int bin) {
2328	+	if (!doRNEMD_) return;
2329	+	assert(index >=0 && index < ENDINDEX);
2330	+	assert(int(bin) < nBins_);
2331	+	Vector3d s;
2332	+	int count;
2333	+
2334	+	count = data_[index].accumulator[bin]->count();
2335
2336	<	for (j = 0; j < rnemdLogWidth_; j++) {
2337	<	mHist_[j] = 0.0;
2336	>	if (count == 0) return;
2337	>
2338	>	dynamic_cast<VectorAccumulator*>(data_[index].accumulator[bin])->getAverage(s);
2339	>	if (isinf(s[0]) || isnan(s[0]) ||
2340	>	isinf(s[1]) || isnan(s[1]) ||
2341	>	isinf(s[2]) || isnan(s[2]) ) {
2342	>	sprintf( painCave.errMsg,
2343	>	"RNEMD detected a numerical error writing: %s for bin %u",
2344	>	data_[index].title.c_str(), bin);
2345	>	painCave.isFatal = 1;
2346	>	simError();
2347	>	} else {
2348	>	rnemdFile_ << "\t" << s[0] << "\t" << s[1] << "\t" << s[2];
2349		}
2350	<	if (outputTemp_)
1562	<	for (j = 0; j < rnemdLogWidth_; j++) {
1563	<	tempCount_[j] = 0;
1564	<	tempHist_[j] = 0.0;
1565	<	}
1566	<	if (outputVx_)
1567	<	for (j = 0; j < rnemdLogWidth_; j++) {
1568	<	//pxzCount_[j] = 0;
1569	<	pxzHist_[j] = 0.0;
1570	<	}
1571	<	if (outputVy_)
1572	<	for (j = 0; j < rnemdLogWidth_; j++) {
1573	<	//pyzCount_[j] = 0;
1574	<	pyzHist_[j] = 0.0;
1575	<	}
2350	>	}
2351
2352	<	if (output3DTemp_)
2353	<	for (j = 0; j < rnemdLogWidth_; j++) {
2354	<	xTempHist_[j] = 0.0;
2355	<	yTempHist_[j] = 0.0;
2356	<	zTempHist_[j] = 0.0;
2357	<	xyzTempCount_[j] = 0;
2358	<	}
2359	<	if (outputRotTemp_)
2360	<	for (j = 0; j < rnemdLogWidth_; j++) {
2361	<	rotTempCount_[j] = 0;
2362	<	rotTempHist_[j] = 0.0;
2363	<	}
2352	>	void RNEMD::writeRealErrorBars(int index, unsigned int bin) {
2353	>	if (!doRNEMD_) return;
2354	>	assert(index >=0 && index < ENDINDEX);
2355	>	assert(int(bin) < nBins_);
2356	>	RealType s;
2357	>	int count;
2358	>
2359	>	count = data_[index].accumulator[bin]->count();
2360	>	if (count == 0) return;
2361	>
2362	>	dynamic_cast<Accumulator *>(data_[index].accumulator[bin])->get95percentConfidenceInterval(s);
2363	>
2364	>	if (! isinf(s) && ! isnan(s)) {
2365	>	rnemdFile_ << "\t" << s;
2366	>	} else{
2367	>	sprintf( painCave.errMsg,
2368	>	"RNEMD detected a numerical error writing: %s std. dev. for bin %u",
2369	>	data_[index].title.c_str(), bin);
2370	>	painCave.isFatal = 1;
2371	>	simError();
2372	>	}
2373		}
2374	+
2375	+	void RNEMD::writeVectorErrorBars(int index, unsigned int bin) {
2376	+	if (!doRNEMD_) return;
2377	+	assert(index >=0 && index < ENDINDEX);
2378	+	assert(int(bin) < nBins_);
2379	+	Vector3d s;
2380	+	int count;
2381	+
2382	+	count = data_[index].accumulator[bin]->count();
2383	+	if (count == 0) return;
2384	+
2385	+	dynamic_cast<VectorAccumulator*>(data_[index].accumulator[bin])->get95percentConfidenceInterval(s);
2386	+	if (isinf(s[0]) || isnan(s[0]) ||
2387	+	isinf(s[1]) || isnan(s[1]) ||
2388	+	isinf(s[2]) || isnan(s[2]) ) {
2389	+	sprintf( painCave.errMsg,
2390	+	"RNEMD detected a numerical error writing: %s std. dev. for bin %u",
2391	+	data_[index].title.c_str(), bin);
2392	+	painCave.isFatal = 1;
2393	+	simError();
2394	+	} else {
2395	+	rnemdFile_ << "\t" << s[0] << "\t" << s[1] << "\t" << s[2];
2396	+	}
2397	+	}
2398		}
2399

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