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);
  }
  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:	1710
Committed:	Fri May 18 21:44:02 2012 UTC (12 years, 11 months ago) by gezelter
File size:	3615 byte(s)
Log Message:	Added an adapter layer between the AtomType and the rest of the code to handle the bolt-on capabilities of new types. Fixed a long-standing bug in how storageLayout was being set to the maximum possible value. Started to add infrastructure for Polarizable and fluc-Q calculations.
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43			/**
44			* @file StuntDouble.cpp
45			* @author tlin
46			* @date 10/22/2004
47			* @version 1.0
48			*/
49
50	tim	3	#include "primitives/StuntDouble.hpp"
51	gezelter	2
52	gezelter	1390	namespace OpenMD {
53	gezelter	2
54	gezelter	507	StuntDouble::StuntDouble(ObjectType objType, DataStoragePointer storage) :
55	gezelter	246	objType_(objType), storage_(storage), snapshotMan_(NULL),
56	tim	1024	linear_(false), linearAxis_(-1), globalIndex_(-1), localIndex_(-1),
57			globalIntegrableObjectIndex_(-1){
58	gezelter	507	}
59	gezelter	2
60	gezelter	507	StuntDouble::~StuntDouble() {
61	gezelter	2
62	gezelter	507	}
63	gezelter	2
64	chuckv	1245	void StuntDouble::zeroForcesAndTorques() {
65	gezelter	1710	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	gezelter	507	}
74			void StuntDouble::addProperty(GenericData* genData) {
75	gezelter	246	properties_.addProperty(genData);
76	gezelter	507	}
77	gezelter	2
78	gezelter	507	void StuntDouble::removeProperty(const std::string& propName) {
79	gezelter	246	properties_.removeProperty(propName);
80	gezelter	507	}
81	gezelter	2
82	gezelter	507	void StuntDouble::clearProperties() {
83	gezelter	246	properties_.clearProperties();
84	gezelter	507	}
85	gezelter	2
86	gezelter	507	std::vector<std::string> StuntDouble::getPropertyNames() {
87	gezelter	246	return properties_.getPropertyNames();
88	gezelter	507	}
89	gezelter	246
90	gezelter	507	std::vector<GenericData*> StuntDouble::getProperties() {
91	gezelter	246	return properties_.getProperties();
92	gezelter	507	}
93	gezelter	2
94	gezelter	507	GenericData* StuntDouble::getPropertyByName(const std::string& propName) {
95	gezelter	246	return properties_.getPropertyByName(propName);
96	gezelter	507	}
97	gezelter	2
98
99			}