ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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

Comparing trunk/src/brains/Snapshot.hpp (file contents):
Revision 137 by tim, Thu Oct 21 21:31:39 2004 UTC vs.
Revision 1966 by gezelter, Fri Jan 24 14:17:42 2014 UTC

#	Line 1 | Line 1
1		/*
2	<	* Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
3	<	*
4	<	* Contact: oopse@oopse.org
5	<	*
6	<	* This program is free software; you can redistribute it and/or
7	<	* modify it under the terms of the GNU Lesser General Public License
8	<	* as published by the Free Software Foundation; either version 2.1
9	<	* of the License, or (at your option) any later version.
10	<	* All we ask is that proper credit is given for our work, which includes
11	<	* - but is not limited to - adding the above copyright notice to the beginning
12	<	* of your source code files, and to any copyright notice that you may distribute
13	<	* with programs based on this work.
14	<	*
15	<	* This program is distributed in the hope that it will be useful,
16	<	* but WITHOUT ANY WARRANTY; without even the implied warranty of
17	<	* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
18	<	* GNU Lesser General Public License for more details.
19	<	*
20	<	* You should have received a copy of the GNU Lesser General Public License
21	<	* along with this program; if not, write to the Free Software
22	<	* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
2	>	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3		*
4	+	* The University of Notre Dame grants you ("Licensee") a
5	+	* non-exclusive, royalty free, license to use, modify and
6	+	* redistribute this software in source and binary code form, provided
7	+	* that the following conditions are met:
8	+	*
9	+	* 1. Redistributions of source code must retain the above copyright
10	+	*    notice, this list of conditions and the following disclaimer.
11	+	*
12	+	* 2. Redistributions in binary form must reproduce the above copyright
13	+	*    notice, this list of conditions and the following disclaimer in the
14	+	*    documentation and/or other materials provided with the
15	+	*    distribution.
16	+	*
17	+	* This software is provided "AS IS," without a warranty of any
18	+	* kind. All express or implied conditions, representations and
19	+	* warranties, including any implied warranty of merchantability,
20	+	* fitness for a particular purpose or non-infringement, are hereby
21	+	* excluded.  The University of Notre Dame and its licensors shall not
22	+	* be liable for any damages suffered by licensee as a result of
23	+	* using, modifying or distributing the software or its
24	+	* derivatives. In no event will the University of Notre Dame or its
25	+	* licensors be liable for any lost revenue, profit or data, or for
26	+	* direct, indirect, special, consequential, incidental or punitive
27	+	* damages, however caused and regardless of the theory of liability,
28	+	* arising out of the use of or inability to use software, even if the
29	+	* University of Notre Dame has been advised of the possibility of
30	+	* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 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	<
26	<	/**
27	<	* @file Snapshot.hpp
28	<	* @author tlin
29	<	* @date 10/20/2004
30	<	* @time 23:56am
31	<	* @version 1.0
32	<	*/
42	>
43		#ifndef BRAINS_SNAPSHOT_HPP
44		#define BRAINS_SNAPSHOT_HPP
45
46		#include <vector>
47
48	<	#include "math/Vector3.hpp"
49	<	#include "math/SquareMatrix3.hpp"
48	>	#include "brains/DataStorage.hpp"
49	>	#include "nonbonded/NonBondedInteraction.hpp"
50	>	#include "brains/Stats.hpp"
51
52		using namespace std;
53	+	namespace OpenMD{
54
55	<	namespace oopse{
55	>	/**
56	>	* FrameData is a structure for holding system-wide dynamic data
57	>	* about the simulation.
58	>	*/
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
45	–	/**
46	–	* @class Snapshot Snapshot.hpp "brains/Snapshot.hpp"
47	–	* @brief Snapshot class is a repository class for storing dynamic data during
48	–	*  Simulation
49	–	* @see SimData
50	–	*/
51	–	class Snapshot {
52	–	public:
106
107	<	Snapshot(int i) {
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	<	}
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();
121	>	/** Sets the id of this Snapshot */
122	>	void     setID(int id);
123
124	<	Snapshot(const Snapshot& s);
124	>	/** sets the state of the computed properties to false */
125	>	void     clearDerivedProperties();
126
127	<	Snapshot& operator =(const Snapshot& s);
127	>	int      getSize();
128	>	/** Returns the number of atoms */
129	>	int      getNumberOfAtoms();
130	>	/** Returns the number of rigid bodies */
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();
139	>	/** Sets the H-Matrix */
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	<	/** Returns the id of this Snapshot */
152	<	int getID() {
153	<	return id_;
65	<	}
151	>	RealType getVolume();
152	>	RealType getXYarea();
153	>	void     setVolume(const RealType vol);
154
155	<	/** Sets the id of this Snapshot */
156	<	void setID(int id) {
69	<	id_ = id;
70	<	}
155	>	/** Wrapping the vector according to periodic boundary condition*/
156	>	void     wrapVector(Vector3d& v);
157
158	<	/** */
159	<	Snapshot* clone() {
74	<	return new Snapshot(*this);
75	<	}
158	>	/** Scaling a vector to multiples of the periodic box */
159	>	Vector3d scaleVector(Vector3d &v);
160
161	+	void     setCOM(const Vector3d &com);
162	+	void     setCOMvel(const Vector3d &comVel);
163	+	void     setCOMw(const Vector3d &comw);
164
165	<	//template<typename T>
166	<	//static typename T::ElemPointerType getArrayPointer(vector<T>& v) {
167	<	//    return v[0]->getArrayPointer();
168	<	//}
165	>	Vector3d getCOM();
166	>	Vector3d getCOMvel();
167	>	Vector3d getCOMw();
168	>
169	>	RealType getTime();
170	>	void     increaseTime(const RealType dt);
171	>	void     setTime(const RealType time);
172
173	<	static double* getArrayPointer(vector<Vector3d>& v) {
174	<	return v[0].getArrayPointer();
175	<	}
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 getShortRangePotential();
183	>
184	>	void     setLongRangePotential(const potVec lrPot);
185	>	RealType getLongRangePotential();
186	>	potVec   getLongRangePotentials();
187	>
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     setRawPotential(const RealType rp);
198	>	RealType getRawPotential();
199	>
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  getPressureTensor();
219	>	void     setPressureTensor(const Mat3x3d& pressureTensor);
220	>
221	>	Mat3x3d  getStressTensor();
222	>	void     setStressTensor(const Mat3x3d& stressTensor);
223	>
224	>	Vector3d getConductiveHeatFlux();
225	>	void     setConductiveHeatFlux(const Vector3d& chf);
226	>
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	<	static double* getArrayPointer(vector<RotMat3x3d>& v) {
242	<	return v[0].getArrayPointer();
89	<	}
90	<
91	<	static double* getArrayPointer(vector<double>& v) {
92	<	assert(v.size() > 0);
93	<	return &(v[0]);
94	<	}
95	<
96	<	vector<Vector3d> pos;
97	<	vector<Vector3d> vel;
98	<	vector<Vector3d> frc;
99	<	vector<Vector3d> trq;
100	<	vector<RotMat3x3d> Amat;
101	<	vector<Vector3d> mu;
102	<	vector<Vector3d> ul;
103	<	vector<double> zAngle;
104	<
105	<	private:
241	>	Mat3x3d  getBarostat();
242	>	void     setBarostat(const Mat3x3d& barostat);
243
244	<	int id_; /**< identification number of the snapshot */
245	<	};
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	+	DataStorage cgData;
258	+	FrameData   frameData;
259	+
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	+	private:
285	+	RealType orthoTolerance_;
286	+
287	+	};
288	+
289	+	typedef DataStorage (Snapshot::*DataStoragePointer);
290		}
291		#endif //BRAINS_SNAPSHOT_HPP

Comparing trunk/src/brains/Snapshot.hpp (property svn:keywords):
Revision 137 by tim, Thu Oct 21 21:31:39 2004 UTC vs.
Revision 1966 by gezelter, Fri Jan 24 14:17:42 2014 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines