src/visitors/ReplacementVisitor.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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#include <cstring>
#include "visitors/ReplacementVisitor.hpp"
#include "primitives/DirectionalAtom.hpp"
#include "primitives/RigidBody.hpp"

namespace OpenMD { 

  void ReplacementVisitor::addReplacedAtomName(const std::string& repName) {
    myTypes_.insert(repName);
  }

  ReplacementVisitor::~ReplacementVisitor(){
    delete sites_;
    myTypes_.clear();
  }
   
  bool ReplacementVisitor::isReplacedAtom(const std::string& atomType) {
    std::set<std::string>::iterator strIter;
    strIter = myTypes_.find(atomType);
    return strIter != myTypes_.end() ? true : false;
  }

  void ReplacementVisitor::addSite(const std::string& name, 
                                   const Vector3d refPos) {
    AtomInfo* atomInfo = new AtomInfo();
    atomInfo->atomTypeName = name;
    atomInfo->pos = refPos;
    sites_->addAtomInfo(atomInfo);
  }
  void ReplacementVisitor::addSite(const std::string& name, 
                                   const Vector3d refPos, 
                                   const Vector3d refVec) {
    AtomInfo* atomInfo = new AtomInfo();
    atomInfo->atomTypeName = name;
    atomInfo->pos = refPos;
    atomInfo->dipole = refVec;
    atomInfo->hasVector = true;
    sites_->addAtomInfo(atomInfo);
  }
  
  void ReplacementVisitor::visit(DirectionalAtom *datom) {
    std::vector<AtomInfo*>atoms;
    
    RotMat3x3d   rotMatrix;
    RotMat3x3d   rotTrans;
    AtomInfo *   atomInfo;
    Vector3d     pos;
    Vector3d     newVec;
    Quat4d       q;
    AtomData *   atomData;
    GenericData *data;
    bool         haveAtomData;
    
    //if atom is not one of our recognized atom types, just skip it
    if (!isReplacedAtom(datom->getType())) 
      return;
    
    data = datom->getPropertyByName("ATOMDATA");
    
    if (data != NULL) {
      atomData = dynamic_cast<AtomData *>(data);
      
      if (atomData == NULL) {
        std::cerr << "can not get Atom Data from " << datom->getType() << std::endl;
        atomData = new AtomData;
        haveAtomData = false;
      } else
        haveAtomData = true;
    } else {
      atomData = new AtomData;
      haveAtomData = false;
    }
    
    
    pos = datom->getPos();
    q = datom->getQ();
    rotMatrix = datom->getA();
    
    // We need A^T to convert from body-fixed to space-fixed:
    rotTrans = rotMatrix.transpose();
    
    AtomInfo* siteInfo;
    std::vector<AtomInfo*>::iterator iter;
    
    for( siteInfo = sites_->beginAtomInfo(iter); siteInfo; 
         siteInfo = sites_->nextAtomInfo(iter) ) {

      newVec = rotTrans * siteInfo->pos;    
      
      atomInfo = new AtomInfo;
      atomInfo->atomTypeName = siteInfo->atomTypeName;
      atomInfo->pos = pos + newVec;
      
      if (siteInfo->hasVector) {
        newVec = rotTrans * siteInfo->dipole;
        atomInfo->dipole = newVec;
      } else {
        atomInfo->dipole = V3Zero;
      }
      
      atomData->addAtomInfo(atomInfo);
    }
    if (!haveAtomData) {
      atomData->setID("ATOMDATA");
      datom->addProperty(atomData);
    }
    
    setVisited(datom);
  }
  
  const std::string ReplacementVisitor::toString() {
    char   buffer[65535];
    std::string result;
    
    sprintf(buffer,
            "------------------------------------------------------------------\n");
    result += buffer;
    
    sprintf(buffer, "Visitor name: %s\n", visitorName.c_str());
    result += buffer;
    
    sprintf(buffer,
            "Visitor Description: replace atom with other sites\n");
    result += buffer;
  
    sprintf(buffer,
            "------------------------------------------------------------------\n");
    result += buffer;
    
    return result;
  }
}
Revision:	1455
Committed:	Thu Jun 24 20:44:18 2010 UTC (14 years, 10 months ago) by gezelter
File size:	5777 byte(s)
Log Message:	Updating visitor architecture to something a bit more modern
#	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] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	#include <cstring>
43	#include "visitors/ReplacementVisitor.hpp"
44	#include "primitives/DirectionalAtom.hpp"
45	#include "primitives/RigidBody.hpp"
46
47	namespace OpenMD {
48
49	void ReplacementVisitor::addReplacedAtomName(const std::string& repName) {
50	myTypes_.insert(repName);
51	}
52
53	ReplacementVisitor::~ReplacementVisitor(){
54	delete sites_;
55	myTypes_.clear();
56	}
57
58	bool ReplacementVisitor::isReplacedAtom(const std::string& atomType) {
59	std::set<std::string>::iterator strIter;
60	strIter = myTypes_.find(atomType);
61	return strIter != myTypes_.end() ? true : false;
62	}
63
64	void ReplacementVisitor::addSite(const std::string& name,
65	const Vector3d refPos) {
66	AtomInfo* atomInfo = new AtomInfo();
67	atomInfo->atomTypeName = name;
68	atomInfo->pos = refPos;
69	sites_->addAtomInfo(atomInfo);
70	}
71	void ReplacementVisitor::addSite(const std::string& name,
72	const Vector3d refPos,
73	const Vector3d refVec) {
74	AtomInfo* atomInfo = new AtomInfo();
75	atomInfo->atomTypeName = name;
76	atomInfo->pos = refPos;
77	atomInfo->dipole = refVec;
78	atomInfo->hasVector = true;
79	sites_->addAtomInfo(atomInfo);
80	}
81
82	void ReplacementVisitor::visit(DirectionalAtom *datom) {
83	std::vector<AtomInfo*>atoms;
84
85	RotMat3x3d rotMatrix;
86	RotMat3x3d rotTrans;
87	AtomInfo * atomInfo;
88	Vector3d pos;
89	Vector3d newVec;
90	Quat4d q;
91	AtomData * atomData;
92	GenericData *data;
93	bool haveAtomData;
94
95	//if atom is not one of our recognized atom types, just skip it
96	if (!isReplacedAtom(datom->getType()))
97	return;
98
99	data = datom->getPropertyByName("ATOMDATA");
100
101	if (data != NULL) {
102	atomData = dynamic_cast<AtomData *>(data);
103
104	if (atomData == NULL) {
105	std::cerr << "can not get Atom Data from " << datom->getType() << std::endl;
106	atomData = new AtomData;
107	haveAtomData = false;
108	} else
109	haveAtomData = true;
110	} else {
111	atomData = new AtomData;
112	haveAtomData = false;
113	}
114
115
116	pos = datom->getPos();
117	q = datom->getQ();
118	rotMatrix = datom->getA();
119
120	// We need A^T to convert from body-fixed to space-fixed:
121	rotTrans = rotMatrix.transpose();
122
123	AtomInfo* siteInfo;
124	std::vector<AtomInfo*>::iterator iter;
125
126	for( siteInfo = sites_->beginAtomInfo(iter); siteInfo;
127	siteInfo = sites_->nextAtomInfo(iter) ) {
128
129	newVec = rotTrans * siteInfo->pos;
130
131	atomInfo = new AtomInfo;
132	atomInfo->atomTypeName = siteInfo->atomTypeName;
133	atomInfo->pos = pos + newVec;
134
135	if (siteInfo->hasVector) {
136	newVec = rotTrans * siteInfo->dipole;
137	atomInfo->dipole = newVec;
138	} else {
139	atomInfo->dipole = V3Zero;
140	}
141
142	atomData->addAtomInfo(atomInfo);
143	}
144	if (!haveAtomData) {
145	atomData->setID("ATOMDATA");
146	datom->addProperty(atomData);
147	}
148
149	setVisited(datom);
150	}
151
152	const std::string ReplacementVisitor::toString() {
153	char buffer[65535];
154	std::string result;
155
156	sprintf(buffer,
157	"------------------------------------------------------------------\n");
158	result += buffer;
159
160	sprintf(buffer, "Visitor name: %s\n", visitorName.c_str());
161	result += buffer;
162
163	sprintf(buffer,
164	"Visitor Description: replace atom with other sites\n");
165	result += buffer;
166
167	sprintf(buffer,
168	"------------------------------------------------------------------\n");
169	result += buffer;
170
171	return result;
172	}
173	}