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root/OpenMD/trunk/src/brains/Snapshot.hpp

Comparing trunk/src/brains/Snapshot.hpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1966 by gezelter, Fri Jan 24 14:17:42 2014 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
42	–	/**
43	–	* @file Snapshot.hpp
44	–	* @author tlin
45	–	* @date 10/20/2004
46	–	* @time 23:56am
47	–	* @version 1.0
48	–	*/
49	–
43		#ifndef BRAINS_SNAPSHOT_HPP
44		#define BRAINS_SNAPSHOT_HPP
45
46		#include <vector>
47
48		#include "brains/DataStorage.hpp"
49	+	#include "nonbonded/NonBondedInteraction.hpp"
50		#include "brains/Stats.hpp"
57	–	#include "UseTheForce/DarkSide/simulation_interface.h"
51
52	<
52	>	using namespace std;
53		namespace OpenMD{
54
55		/**
56	<	* @class Snapshot Snapshot.hpp "brains/Snapshot.hpp"
57	<	* @brief Snapshot class is a repository class for storing dynamic data during
65	<	*  Simulation
66	<	* Every snapshot class will contain one DataStorage  for atoms and one DataStorage
67	<	*  for rigid bodies.
56	>	* FrameData is a structure for holding system-wide dynamic data
57	>	* about the simulation.
58		*/
59	<	class Snapshot {
60	<	public:
61	<
62	<	Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms),
63	<	rigidbodyData(nRigidbodies),
64	<	currentTime_(0),
65	<	orthoTolerance_(1e-6),
66	<	orthoRhombic_(0),
67	<	chi_(0.0),
68	<	integralOfChiDt_(0.0),
69	<	eta_(0.0), id_(-1),
70	<	hasCOM_(false), hasVolume_(false), volume_(0.0) {
59	>
60	>	struct FrameData {
61	>	int id;                       /**< identification number of the snapshot */
62	>	RealType currentTime;         /**< current time */
63	>	Mat3x3d  hmat;                /**< axes of the periodic box in matrix form */
64	>	Mat3x3d  invHmat;             /**< the inverse of the Hmat matrix */
65	>	Mat3x3d  bBox;                /**< axes of a bounding box in matrix form */
66	>	Mat3x3d  invBbox;             /**< the inverse of the bounding box */
67	>	bool     orthoRhombic;        /**< is this an orthorhombic periodic box? */
68	>	RealType totalEnergy;         /**< total energy of this frame */
69	>	RealType translationalKinetic; /**< translational kinetic energy of this frame */
70	>	RealType rotationalKinetic;   /**< rotational kinetic energy of this frame */
71	>	RealType kineticEnergy;       /**< kinetic energy of this frame */
72	>	RealType potentialEnergy;     /**< potential energy of this frame */
73	>	RealType shortRangePotential; /**< short-range contributions to the potential*/
74	>	RealType longRangePotential;  /**< long-range contributions to the potential */
75	>	RealType reciprocalPotential; /**< reciprocal-space contributions to the potential */
76	>	RealType bondPotential;       /**< bonded contribution to the potential */
77	>	RealType bendPotential;       /**< angle-bending contribution to the potential */
78	>	RealType torsionPotential;    /**< dihedral (torsion angle) contribution to the potential */
79	>	RealType inversionPotential;  /**< inversion (planarity) contribution to the potential */
80	>	potVec   lrPotentials;        /**< breakdown of long-range potentials by family */
81	>	potVec   excludedPotentials;  /**< breakdown of excluded potentials by family */
82	>	RealType restraintPotential;  /**< potential energy of restraints */
83	>	RealType rawPotential;        /**< unrestrained potential energy (when restraints are applied) */
84	>	RealType xyArea;              /**< XY area of this frame */
85	>	RealType volume;              /**< total volume of this frame */
86	>	RealType pressure;            /**< pressure of this frame */
87	>	RealType temperature;         /**< temperature of this frame */
88	>	pair<RealType, RealType> thermostat;    /**< thermostat variables */
89	>	RealType electronicTemperature; /**< temperature of the electronic degrees of freedom */
90	>	pair<RealType, RealType> electronicThermostat; /**< thermostat variables for electronic degrees of freedom */
91	>	Mat3x3d  barostat;            /**< barostat matrix */
92	>	Vector3d COM;                 /**< location of system center of mass */
93	>	Vector3d COMvel;              /**< system center of mass velocity */
94	>	Vector3d COMw;                /**< system center of mass angular velocity */
95	>	Mat3x3d  inertiaTensor;       /**< inertia tensor for entire system */
96	>	RealType gyrationalVolume;    /**< gyrational volume for entire system */
97	>	RealType hullVolume;          /**< hull volume for entire system */
98	>	Mat3x3d  stressTensor;        /**< stress tensor */
99	>	Mat3x3d  pressureTensor;      /**< pressure tensor */
100	>	Vector3d systemDipole;        /**< total system dipole moment */
101	>	Vector3d conductiveHeatFlux;  /**< heat flux vector (conductive only) */
102	>	Vector3d convectiveHeatFlux;  /**< heat flux vector (convective only) */
103	>	RealType conservedQuantity;   /**< anything conserved by the integrator */
104	>	};
105
82	–	}
106
107	<	Snapshot(int nAtoms, int nRigidbodies, int storageLayout)
108	<	: atomData(nAtoms, storageLayout),
109	<	rigidbodyData(nRigidbodies, storageLayout),
110	<	currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0),
111	<	integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false), hasVolume_(false),volume_(0.0)  {
107	>	/**
108	>	* @class Snapshot
109	>	* @brief The Snapshot class is a repository storing dynamic data during a
110	>	* Simulation.  Every Snapshot contains FrameData (for global information)
111	>	* as well as DataStorage (one for Atoms, one for RigidBodies, and one for
112	>	* CutoffGroups).
113	>	*/
114	>	class Snapshot {
115
116	<	}
117	<
116	>	public:
117	>	Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups);
118	>	Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups, int storageLayout);
119		/** Returns the id of this Snapshot */
120	<	int getID() {
94	<	return id_;
95	<	}
96	<
120	>	int      getID();
121		/** Sets the id of this Snapshot */
122	<	void setID(int id) {
99	<	id_ = id;
100	<	}
122	>	void     setID(int id);
123
124	<	int getSize() {
125	<	return atomData.getSize() + rigidbodyData.getSize();
104	<	}
124	>	/** sets the state of the computed properties to false */
125	>	void     clearDerivedProperties();
126
127	+	int      getSize();
128		/** Returns the number of atoms */
129	<	int getNumberOfAtoms() {
108	<	return atomData.getSize();
109	<	}
110	<
129	>	int      getNumberOfAtoms();
130		/** Returns the number of rigid bodies */
131	<	int getNumberOfRigidBodies() {
132	<	return rigidbodyData.getSize();
133	<	}
131	>	int      getNumberOfRigidBodies();
132	>	/** Returns the number of rigid bodies */
133	>	int      getNumberOfCutoffGroups();
134	>	/** Returns the number of bytes in a FrameData structure */
135	>	static int getFrameDataSize();
136
137		/** Returns the H-Matrix */
138	<	Mat3x3d getHmat() {
118	<	return hmat_;
119	<	}
120	<
138	>	Mat3x3d  getHmat();
139		/** Sets the H-Matrix */
140	<	void setHmat(const Mat3x3d& m);
140	>	void     setHmat(const Mat3x3d& m);
141	>	/** Returns the inverse H-Matrix */
142	>	Mat3x3d  getInvHmat();
143	>
144	>	/** Returns the Bounding Box */
145	>	Mat3x3d  getBoundingBox();
146	>	/** Sets the Bounding Box */
147	>	void     setBoundingBox(const Mat3x3d& m);
148	>	/** Returns the inverse Bounding Box*/
149	>	Mat3x3d  getInvBoundingBox();
150
151	<	RealType getVolume() {
152	<	if (hasVolume_){
153	<	return volume_;
127	<	}else{
128	<	return hmat_.determinant();
129	<	}
130	<	}
151	>	RealType getVolume();
152	>	RealType getXYarea();
153	>	void     setVolume(const RealType vol);
154
155	<	void setVolume(RealType volume){
156	<	hasVolume_=true;
134	<	volume_ = volume;
135	<	}
155	>	/** Wrapping the vector according to periodic boundary condition*/
156	>	void     wrapVector(Vector3d& v);
157
158	<	/** Returns the inverse H-Matrix */
159	<	Mat3x3d getInvHmat() {
139	<	return invHmat_;
140	<	}
158	>	/** Scaling a vector to multiples of the periodic box */
159	>	Vector3d scaleVector(Vector3d &v);
160
161	<	/** Wrapping the vector according to periodic boundary condition*/
162	<	void wrapVector(Vector3d& v);
161	>	void     setCOM(const Vector3d &com);
162	>	void     setCOMvel(const Vector3d &comVel);
163	>	void     setCOMw(const Vector3d &comw);
164	>
165		Vector3d getCOM();
166		Vector3d getCOMvel();
167		Vector3d getCOMw();
168
169	<	RealType getTime() {
170	<	return currentTime_;
171	<	}
151	<
152	<	void increaseTime(RealType dt) {
153	<	setTime(getTime() + dt);
154	<	}
169	>	RealType getTime();
170	>	void     increaseTime(const RealType dt);
171	>	void     setTime(const RealType time);
172
173	<	void setTime(RealType time) {
174	<	currentTime_ =time;
175	<	//time at statData is redundant
176	<	statData[Stats::TIME] = currentTime_;
177	<	}
173	>	void     setBondPotential(const RealType bp);
174	>	void     setBendPotential(const RealType bp);
175	>	void     setTorsionPotential(const RealType tp);
176	>	void     setInversionPotential(const RealType ip);
177	>	RealType getBondPotential();
178	>	RealType getBendPotential();
179	>	RealType getTorsionPotential();
180	>	RealType getInversionPotential();
181
182	<	RealType getChi() {
163	<	return chi_;
164	<	}
182	>	RealType getShortRangePotential();
183
184	<	void setChi(RealType chi) {
185	<	chi_ = chi;
186	<	}
184	>	void     setLongRangePotential(const potVec lrPot);
185	>	RealType getLongRangePotential();
186	>	potVec   getLongRangePotentials();
187
188	<	RealType getIntegralOfChiDt() {
189	<	return integralOfChiDt_;
190	<	}
188	>	void     setReciprocalPotential(const RealType rp);
189	>	RealType getReciprocalPotential();
190	>
191	>	void     setExcludedPotentials(const potVec exPot);
192	>	potVec   getExcludedPotentials();
193	>
194	>	void     setRestraintPotential(const RealType rp);
195	>	RealType getRestraintPotential();
196
197	<	void setIntegralOfChiDt(RealType integralOfChiDt) {
198	<	integralOfChiDt_ = integralOfChiDt;
176	<	}
177	<
197	>	void     setRawPotential(const RealType rp);
198	>	RealType getRawPotential();
199
200	<	void setOrthoTolerance(RealType orthoTolerance) {
201	<	orthoTolerance_ = orthoTolerance;
202	<	}
200	>	RealType getPotentialEnergy();
201	>	RealType getKineticEnergy();
202	>	RealType getTranslationalKineticEnergy();
203	>	RealType getRotationalKineticEnergy();
204	>	void     setKineticEnergy(const RealType ke);
205	>	void     setTranslationalKineticEnergy(const RealType tke);
206	>	void     setRotationalKineticEnergy(const RealType rke);
207	>	RealType getTotalEnergy();
208	>	void     setTotalEnergy(const RealType te);
209	>	RealType getConservedQuantity();
210	>	void     setConservedQuantity(const RealType cq);
211	>	RealType getTemperature();
212	>	void     setTemperature(const RealType temp);
213	>	RealType getElectronicTemperature();
214	>	void     setElectronicTemperature(const RealType eTemp);
215	>	RealType getPressure();
216	>	void     setPressure(const RealType pressure);
217
218	<	Mat3x3d getEta() {
219	<	return eta_;
185	<	}
218	>	Mat3x3d  getPressureTensor();
219	>	void     setPressureTensor(const Mat3x3d& pressureTensor);
220
221	<	void setEta(const Mat3x3d& eta) {
222	<	eta_ = eta;
189	<	}
221	>	Mat3x3d  getStressTensor();
222	>	void     setStressTensor(const Mat3x3d& stressTensor);
223
224	<	bool hasCOM() {
225	<	return hasCOM_;
193	<	}
224	>	Vector3d getConductiveHeatFlux();
225	>	void     setConductiveHeatFlux(const Vector3d& chf);
226
227	<	void setCOMprops(const Vector3d& COM, const Vector3d& COMvel, const Vector3d& COMw) {
228	<	COM_ = COM;
229	<	COMvel_ = COMvel;
230	<	COMw_ = COMw;
231	<	hasCOM_ = true;
232	<	}
233	<
227	>	Vector3d getConvectiveHeatFlux();
228	>	void     setConvectiveHeatFlux(const Vector3d& chf);
229	>
230	>	Vector3d getHeatFlux();
231	>
232	>	Vector3d getSystemDipole();
233	>	void     setSystemDipole(const Vector3d& bd);
234	>
235	>	pair<RealType, RealType> getThermostat();
236	>	void setThermostat(const pair<RealType, RealType>& thermostat);
237	>
238	>	pair<RealType, RealType> getElectronicThermostat();
239	>	void setElectronicThermostat(const pair<RealType, RealType>& eThermostat);
240	>
241	>	Mat3x3d  getBarostat();
242	>	void     setBarostat(const Mat3x3d& barostat);
243	>
244	>	Mat3x3d  getInertiaTensor();
245	>	void     setInertiaTensor(const Mat3x3d& inertiaTensor);
246	>
247	>	RealType getGyrationalVolume();
248	>	void     setGyrationalVolume(const RealType gv);
249	>
250	>	RealType getHullVolume();
251	>	void     setHullVolume(const RealType hv);
252	>
253	>	void     setOrthoTolerance(RealType orthoTolerance);
254	>
255		DataStorage atomData;
256		DataStorage rigidbodyData;
257	<	Stats statData;
258	<
206	<	private:
207	<	RealType currentTime_;
257	>	DataStorage cgData;
258	>	FrameData   frameData;
259
260	<	Mat3x3d hmat_;
261	<	Mat3x3d invHmat_;
262	<	RealType orthoTolerance_;
263	<	int orthoRhombic_;
264	<	RealType volume_;
260	>	bool hasTotalEnergy;
261	>	bool hasTranslationalKineticEnergy;
262	>	bool hasRotationalKineticEnergy;
263	>	bool hasKineticEnergy;
264	>	bool hasShortRangePotential;
265	>	bool hasLongRangePotential;
266	>	bool hasPotentialEnergy;
267	>	bool hasXYarea;
268	>	bool hasVolume;
269	>	bool hasPressure;
270	>	bool hasTemperature;
271	>	bool hasElectronicTemperature;
272	>	bool hasCOM;
273	>	bool hasCOMvel;
274	>	bool hasCOMw;
275	>	bool hasPressureTensor;
276	>	bool hasSystemDipole;
277	>	bool hasConvectiveHeatFlux;
278	>	bool hasInertiaTensor;
279	>	bool hasGyrationalVolume;
280	>	bool hasHullVolume;
281	>	bool hasConservedQuantity;
282	>	bool hasBoundingBox;
283
284	<	RealType chi_;
285	<	RealType integralOfChiDt_;
286	<	Mat3x3d eta_;
218	<	Vector3d COM_;
219	<	Vector3d COMvel_;
220	<	Vector3d COMw_;
221	<	int id_; /**< identification number of the snapshot */
222	<	bool hasCOM_;
223	<	bool hasVolume_;
224	<
284	>	private:
285	>	RealType orthoTolerance_;
286	>
287		};
288
289		typedef DataStorage (Snapshot::*DataStoragePointer);

Comparing trunk/src/brains/Snapshot.hpp (property svn:keywords):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1966 by gezelter, Fri Jan 24 14:17:42 2014 UTC

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