src/brains/SimSnapshotManager.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#include "brains/SimInfo.hpp"
#include "brains/SimSnapshotManager.hpp"
#include "utils/simError.h"
namespace OpenMD {

  SimSnapshotManager::SimSnapshotManager(SimInfo* info, int storageLayout) 
    : SnapshotManager(storageLayout), info_(info){

      int nAtoms = info_->getNAtoms();
      int nRigidBodies = info_->getNRigidBodies();
      int nCutoffGroups = info_->getNCutoffGroups();
      
      //allocate memory for snapshots
      previousSnapshot_ = new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, storageLayout);
      currentSnapshot_ = new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, storageLayout);
    }

  SimSnapshotManager::~SimSnapshotManager(){
    delete previousSnapshot_;
    delete currentSnapshot_;
    previousSnapshot_ = NULL;
    currentSnapshot_ = NULL;
  }
  bool SimSnapshotManager::advance() {

    *previousSnapshot_ = *currentSnapshot_;
    currentSnapshot_->setID(currentSnapshot_->getID() + 1);    
    currentSnapshot_->clearDerivedProperties();
    return true;
  }

  Snapshot* SimSnapshotManager::getSnapshot(int id) {
    if (currentSnapshot_ != NULL && currentSnapshot_->getID() == id) {
      return currentSnapshot_;        
    } else if (previousSnapshot_!= NULL && previousSnapshot_->getID() == id) {
      return previousSnapshot_;
    } else {
      return NULL;
    }
  }    

  int SimSnapshotManager::getCapacity() {
    return 2;
  }

  void SimSnapshotManager::setCapacity(int capacity) {
    //give warning message
    sprintf( painCave.errMsg,
             "SimSnapshotManager error: can not set capacity for SimSnapshotManager.\n" );
    painCave.isFatal = 0;
    simError();    
  }

} //namespace OpenMD
Revision:	1764
Committed:	Tue Jul 3 18:32:27 2012 UTC (12 years, 9 months ago) by gezelter
File size:	3844 byte(s)
Log Message:	Refactored Snapshot and Stats to use the Accumulator classes. Collected a number of methods into Thermo that belonged there.
#	Content
1	/*
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, 24107 (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	#include "brains/SimInfo.hpp"
44	#include "brains/SimSnapshotManager.hpp"
45	#include "utils/simError.h"
46	namespace OpenMD {
47
48	SimSnapshotManager::SimSnapshotManager(SimInfo* info, int storageLayout)
49	: SnapshotManager(storageLayout), info_(info){
50
51	int nAtoms = info_->getNAtoms();
52	int nRigidBodies = info_->getNRigidBodies();
53	int nCutoffGroups = info_->getNCutoffGroups();
54
55	//allocate memory for snapshots
56	previousSnapshot_ = new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, storageLayout);
57	currentSnapshot_ = new Snapshot(nAtoms, nRigidBodies, nCutoffGroups, storageLayout);
58	}
59
60	SimSnapshotManager::~SimSnapshotManager(){
61	delete previousSnapshot_;
62	delete currentSnapshot_;
63	previousSnapshot_ = NULL;
64	currentSnapshot_ = NULL;
65	}
66	bool SimSnapshotManager::advance() {
67
68	previousSnapshot_ = currentSnapshot_;
69	currentSnapshot_->setID(currentSnapshot_->getID() + 1);
70	currentSnapshot_->clearDerivedProperties();
71	return true;
72	}
73
74	Snapshot* SimSnapshotManager::getSnapshot(int id) {
75	if (currentSnapshot_ != NULL && currentSnapshot_->getID() == id) {
76	return currentSnapshot_;
77	} else if (previousSnapshot_!= NULL && previousSnapshot_->getID() == id) {
78	return previousSnapshot_;
79	} else {
80	return NULL;
81	}
82	}
83
84	int SimSnapshotManager::getCapacity() {
85	return 2;
86	}
87
88	void SimSnapshotManager::setCapacity(int capacity) {
89	//give warning message
90	sprintf( painCave.errMsg,
91	"SimSnapshotManager error: can not set capacity for SimSnapshotManager.\n" );
92	painCave.isFatal = 0;
93	simError();
94	}
95
96	} //namespace OpenMD