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root/OpenMD/trunk/src/integrators/Integrator.hpp

Comparing trunk/src/integrators/Integrator.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 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).
39	<	* [4]  Vardeman & Gezelter, in progress (2009).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	>	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	>	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
44		* @file Integrator.hpp
45		* @author tlin
46		* @date 11/08/2004
46	–	* @time 13:25am
47		* @version 1.0
48		*/
49
#	Line 52 | Line 52
52
53		#include "brains/ForceManager.hpp"
54		#include "restraints/ThermoIntegrationForceManager.hpp"
55	+	#include "brains/Stats.hpp"
56		#include "io/DumpWriter.hpp"
57		#include "io/StatWriter.hpp"
58	+	#include "integrators/RotationAlgorithm.hpp"
59	+	#include "flucq/FluctuatingChargePropagator.hpp"
60		#include "integrators/Velocitizer.hpp"
61	<	#include "integrators/RNEMD.hpp"
61	>	#include "rnemd/RNEMD.hpp"
62	>	#include "constraints/Rattle.hpp"
63
64		namespace OpenMD {
65
#	Line 75 | Line 79 | namespace OpenMD {
79		doIntegrate();
80		}
81
82	<	void update() {
83	<	doUpdate();
82	>	void updateSizes() {
83	>	doUpdateSizes();
84	>	flucQ_->updateSizes();
85		}
86
87		void setForceManager(ForceManager* forceMan) {
#	Line 85 | Line 90 | namespace OpenMD {
90		delete forceMan_;
91		}
92		forceMan_ = forceMan;
93	+	// forward this on:
94	+	if (flucQ_ != NULL) {
95	+	flucQ_->setForceManager(forceMan_);
96	+	}
97		}
98
99		void setVelocitizer(Velocitizer* velocitizer) {
#	Line 94 | Line 103 | namespace OpenMD {
103		velocitizer_ = velocitizer;
104		}
105
106	+	void setFluctuatingChargePropagator(FluctuatingChargePropagator* prop) {
107	+	if (prop != flucQ_ && flucQ_ != NULL){
108	+	delete flucQ_;
109	+	}
110	+	flucQ_ = prop;
111	+	if (forceMan_ != NULL) {
112	+	flucQ_->setForceManager(forceMan_);
113	+	}
114	+	}
115	+
116	+	void setRotationAlgorithm(RotationAlgorithm* algo) {
117	+	if (algo != rotAlgo_ && rotAlgo_ != NULL){
118	+	delete rotAlgo_;
119	+	}
120	+
121	+	rotAlgo_ = algo;
122	+	}
123	+
124		void setRNEMD(RNEMD* rnemd) {
125		if (rnemd_ != rnemd && rnemd_  != NULL) {
126		delete rnemd_;
#	Line 107 | Line 134 | namespace OpenMD {
134
135		virtual void doIntegrate() = 0;
136
137	<	virtual void doUpdate() {}
137	>	virtual void doUpdateSizes() {}
138
139		void saveConservedQuantity() {
140	<	currentSnapshot_->statData[Stats::CONSERVED_QUANTITY] = calcConservedQuantity();
140	>	snap->setConservedQuantity( calcConservedQuantity() );
141		}
142
143		SimInfo* info_;
144		Globals* simParams;
145		ForceManager* forceMan_;
146	+	RotationAlgorithm* rotAlgo_;
147	+	FluctuatingChargePropagator* flucQ_;
148	+	Rattle* rattle_;
149	+	Velocitizer* velocitizer_;
150	+	RNEMD* rnemd_;
151	+
152		bool needPotential;
153		bool needStress;
154		bool needReset;
122	–	Velocitizer* velocitizer_;
123	–	RNEMD* rnemd_;
155		bool needVelocityScaling;
156		RealType targetScalingTemp;
157
158		bool useRNEMD;
159
160	+	Stats* stats;
161		DumpWriter* dumpWriter;
162		StatWriter* statWriter;
163		Thermo thermo;
#	Line 138 | Line 170 | namespace OpenMD {
170		RealType RNEMD_exchangeTime;
171		RealType dt;
172
173	<	Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change
173	>	Snapshot* snap; // During the integration, the address of snap Will not change
174
175
176		private:

Comparing trunk/src/integrators/Integrator.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	Line 0 | Line 1
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