src/primitives/StuntDouble.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).
 */
 
/**
 * @file StuntDouble.cpp
 * @author    tlin
 * @date  10/22/2004
 * @version 1.0
 */ 

#include "primitives/StuntDouble.hpp"

namespace OpenMD {

  StuntDouble::StuntDouble(ObjectType objType, DataStoragePointer storage) : 
    objType_(objType), storage_(storage), snapshotMan_(NULL),    
    linear_(false), linearAxis_(-1), globalIndex_(-1), localIndex_(-1), 
    globalIntegrableObjectIndex_(-1){
    }

  StuntDouble::~StuntDouble() {

  }

  void StuntDouble::zeroForcesAndTorques() {    
    int sl = (snapshotMan_->getCurrentSnapshot()->*storage_).getStorageLayout();

    if (sl & DataStorage::dslForce) 
      setFrc(V3Zero);
    if (sl & DataStorage::dslTorque) 
      setTrq(V3Zero);
    if (sl & DataStorage::dslParticlePot) 
      setParticlePot(0.0);
    if (sl & DataStorage::dslFlucQForce) 
      setFlucQFrc(0.0);
  }
  void StuntDouble::addProperty(GenericData* genData) {
    properties_.addProperty(genData);  
  }

  void StuntDouble::removeProperty(const std::string& propName) {
    properties_.removeProperty(propName);  
  }

  void StuntDouble::clearProperties() {
    properties_.clearProperties(); 
  }

  std::vector<std::string> StuntDouble::getPropertyNames() {
    return properties_.getPropertyNames();  
  }
      
  std::vector<GenericData*> StuntDouble::getProperties() { 
    return properties_.getProperties(); 
  }

  GenericData* StuntDouble::getPropertyByName(const std::string& propName) {
    return properties_.getPropertyByName(propName); 
  }


}
Revision:	1715
Committed:	Tue May 22 21:55:31 2012 UTC (12 years, 11 months ago) by gezelter
File size:	3681 byte(s)
Log Message:	Adding more support structure for Fluctuating Charges.
#	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	/**
44	* @file StuntDouble.cpp
45	* @author tlin
46	* @date 10/22/2004
47	* @version 1.0
48	*/
49
50	#include "primitives/StuntDouble.hpp"
51
52	namespace OpenMD {
53
54	StuntDouble::StuntDouble(ObjectType objType, DataStoragePointer storage) :
55	objType_(objType), storage_(storage), snapshotMan_(NULL),
56	linear_(false), linearAxis_(-1), globalIndex_(-1), localIndex_(-1),
57	globalIntegrableObjectIndex_(-1){
58	}
59
60	StuntDouble::~StuntDouble() {
61
62	}
63
64	void StuntDouble::zeroForcesAndTorques() {
65	int sl = (snapshotMan_->getCurrentSnapshot()->*storage_).getStorageLayout();
66
67	if (sl & DataStorage::dslForce)
68	setFrc(V3Zero);
69	if (sl & DataStorage::dslTorque)
70	setTrq(V3Zero);
71	if (sl & DataStorage::dslParticlePot)
72	setParticlePot(0.0);
73	if (sl & DataStorage::dslFlucQForce)
74	setFlucQFrc(0.0);
75	}
76	void StuntDouble::addProperty(GenericData* genData) {
77	properties_.addProperty(genData);
78	}
79
80	void StuntDouble::removeProperty(const std::string& propName) {
81	properties_.removeProperty(propName);
82	}
83
84	void StuntDouble::clearProperties() {
85	properties_.clearProperties();
86	}
87
88	std::vector<std::string> StuntDouble::getPropertyNames() {
89	return properties_.getPropertyNames();
90	}
91
92	std::vector<GenericData*> StuntDouble::getProperties() {
93	return properties_.getProperties();
94	}
95
96	GenericData* StuntDouble::getPropertyByName(const std::string& propName) {
97	return properties_.getPropertyByName(propName);
98	}
99
100
101	}