src/visitors/LipidTransVisitor.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 "visitors/LipidTransVisitor.hpp"
#include "types/MultipoleAdapter.hpp"
#include "utils/simError.h"

namespace OpenMD {
  LipidTransVisitor::LipidTransVisitor(SimInfo* info, const std::string& originSeleScript, const std::string& refSeleScript) 
    : BaseVisitor(), info_(info), originEvaluator_(info), originSeleMan_(info), refEvaluator_(info), refSeleMan_(info), refSd_(NULL) {

 
      visitorName = "LipidTransVisitor";
    
      originEvaluator_.loadScriptString(originSeleScript);            
      if (!originEvaluator_.isDynamic()) {  
        originSeleMan_.setSelectionSet(originEvaluator_.evaluate());
        if (originSeleMan_.getSelectionCount() == 1) {
          int i;
          originDatom_ = dynamic_cast<DirectionalAtom*>(originSeleMan_.beginSelected(i));
          if (originDatom_ ==  NULL) {
            sprintf(painCave.errMsg, "LipidTransVisitor: origin selection must select an directional atom");
            painCave.isFatal = 1;
            simError();                  
          }
        } else {
          sprintf(painCave.errMsg, "LipidTransVisitor: origin selection must select an directional atom");
          painCave.isFatal = 1;
          simError();                  
            
        }
      }

      refEvaluator_.loadScriptString(refSeleScript);
      if (!refEvaluator_.isDynamic()) {  
        refSeleMan_.setSelectionSet(refEvaluator_.evaluate());
        if (refSeleMan_.getSelectionCount() == 1) {
          int i;
          refSd_ = refSeleMan_.beginSelected(i);
            
        } else {
          //error
            
        }
      }
    
    }

  void LipidTransVisitor::update() {

    Vector3d ref = refSd_->getPos();
    origin_ = originDatom_->getPos();
    Vector3d v1 =  ref - origin_;
    info_->getSnapshotManager()->getCurrentSnapshot()->wrapVector(v1);

    MultipoleAdapter ma = MultipoleAdapter(originDatom_->getAtomType());
    Vector3d zaxis;
    if (ma.isDipole() ) {
      zaxis = originDatom_->getDipole();
    } else {
      zaxis = originDatom_->getA().transpose()*V3Z;
    }

    Vector3d xaxis = cross(v1, zaxis);
    Vector3d yaxis = cross(zaxis, xaxis);

    xaxis.normalize();
    yaxis.normalize();
    zaxis.normalize();
        
    rotMat_.setRow(0, xaxis);
    rotMat_.setRow(1, yaxis);
    rotMat_.setRow(2, zaxis);


  }

  void LipidTransVisitor::internalVisit(StuntDouble *sd) {
    GenericData *                     data;
    AtomData *                        atomData;
    AtomInfo *                        atomInfo;
    std::vector<AtomInfo *>::iterator i;

    data = sd->getPropertyByName("ATOMDATA");

    if (data != NULL) {
      atomData = dynamic_cast<AtomData *>(data);

      if (atomData == NULL)
        return;
    } else
      return;

    Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
    
    for( atomInfo = atomData->beginAtomInfo(i); atomInfo; atomInfo = atomData->nextAtomInfo(i) ) {

      Vector3d tmp= atomInfo->pos - origin_;
      currSnapshot->wrapVector(tmp);
      atomInfo->pos = rotMat_ * tmp;;
      atomInfo->vec = rotMat_ * atomInfo->vec;
    }
  }

  const std::string LipidTransVisitor::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: rotate the whole system\n");
    result += buffer;

    sprintf(buffer,
            "------------------------------------------------------------------\n");
    result += buffer;

    return result;
  }

}
Revision:	1787
Committed:	Wed Aug 29 18:13:11 2012 UTC (12 years, 8 months ago) by gezelter
File size:	5786 byte(s)
Log Message:	Massive multipole rewrite
#	User	Rev	Content
1	gezelter	507	/*
2	tim	369	* 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	tim	369	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	369	* 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	tim	369	*/
42
43			#include "visitors/LipidTransVisitor.hpp"
44	gezelter	1787	#include "types/MultipoleAdapter.hpp"
45	tim	373	#include "utils/simError.h"
46	tim	369
47	gezelter	1390	namespace OpenMD {
48	gezelter	507	LipidTransVisitor::LipidTransVisitor(SimInfo* info, const std::string& originSeleScript, const std::string& refSeleScript)
49	tim	373	: BaseVisitor(), info_(info), originEvaluator_(info), originSeleMan_(info), refEvaluator_(info), refSeleMan_(info), refSd_(NULL) {
50
51
52	gezelter	507	visitorName = "LipidTransVisitor";
53	tim	373
54	gezelter	507	originEvaluator_.loadScriptString(originSeleScript);
55			if (!originEvaluator_.isDynamic()) {
56	tim	373	originSeleMan_.setSelectionSet(originEvaluator_.evaluate());
57			if (originSeleMan_.getSelectionCount() == 1) {
58	gezelter	507	int i;
59			originDatom_ = dynamic_cast<DirectionalAtom*>(originSeleMan_.beginSelected(i));
60			if (originDatom_ == NULL) {
61			sprintf(painCave.errMsg, "LipidTransVisitor: origin selection must select an directional atom");
62			painCave.isFatal = 1;
63			simError();
64			}
65	tim	373	} else {
66	gezelter	507	sprintf(painCave.errMsg, "LipidTransVisitor: origin selection must select an directional atom");
67			painCave.isFatal = 1;
68			simError();
69	tim	373
70			}
71	gezelter	507	}
72	tim	373
73	gezelter	507	refEvaluator_.loadScriptString(refSeleScript);
74			if (!refEvaluator_.isDynamic()) {
75	tim	373	refSeleMan_.setSelectionSet(refEvaluator_.evaluate());
76			if (refSeleMan_.getSelectionCount() == 1) {
77	gezelter	507	int i;
78			refSd_ = refSeleMan_.beginSelected(i);
79	tim	373
80			} else {
81	gezelter	507	//error
82	tim	373
83			}
84	gezelter	507	}
85
86	tim	373	}
87
88	gezelter	507	void LipidTransVisitor::update() {
89	tim	369
90	gezelter	507	Vector3d ref = refSd_->getPos();
91			origin_ = originDatom_->getPos();
92			Vector3d v1 = ref - origin_;
93			info_->getSnapshotManager()->getCurrentSnapshot()->wrapVector(v1);
94	gezelter	1787
95			MultipoleAdapter ma = MultipoleAdapter(originDatom_->getAtomType());
96			Vector3d zaxis;
97			if (ma.isDipole() ) {
98			zaxis = originDatom_->getDipole();
99			} else {
100			zaxis = originDatom_->getA().transpose()*V3Z;
101			}
102
103	gezelter	507	Vector3d xaxis = cross(v1, zaxis);
104			Vector3d yaxis = cross(zaxis, xaxis);
105	tim	369
106	gezelter	507	xaxis.normalize();
107			yaxis.normalize();
108			zaxis.normalize();
109	tim	369
110	gezelter	507	rotMat_.setRow(0, xaxis);
111			rotMat_.setRow(1, yaxis);
112			rotMat_.setRow(2, zaxis);
113	tim	369
114
115	gezelter	507	}
116	tim	369
117	gezelter	507	void LipidTransVisitor::internalVisit(StuntDouble *sd) {
118	tim	369	GenericData * data;
119			AtomData * atomData;
120			AtomInfo * atomInfo;
121			std::vector<AtomInfo *>::iterator i;
122
123			data = sd->getPropertyByName("ATOMDATA");
124
125			if (data != NULL) {
126	gezelter	507	atomData = dynamic_cast<AtomData *>(data);
127	tim	369
128	gezelter	507	if (atomData == NULL)
129			return;
130	tim	369	} else
131	gezelter	507	return;
132	tim	369
133			Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
134
135			for( atomInfo = atomData->beginAtomInfo(i); atomInfo; atomInfo = atomData->nextAtomInfo(i) ) {
136
137	gezelter	507	Vector3d tmp= atomInfo->pos - origin_;
138			currSnapshot->wrapVector(tmp);
139			atomInfo->pos = rotMat_ * tmp;;
140	gezelter	1456	atomInfo->vec = rotMat_ * atomInfo->vec;
141	tim	369	}
142	gezelter	507	}
143	tim	369
144	gezelter	507	const std::string LipidTransVisitor::toString() {
145	tim	369	char buffer[65535];
146			std::string result;
147
148			sprintf(buffer,
149			"------------------------------------------------------------------\n");
150			result += buffer;
151
152			sprintf(buffer, "Visitor name: %s\n", visitorName.c_str());
153			result += buffer;
154
155			sprintf(buffer,
156			"Visitor Description: rotate the whole system\n");
157			result += buffer;
158
159			sprintf(buffer,
160			"------------------------------------------------------------------\n");
161			result += buffer;
162
163			return result;
164	gezelter	507	}
165	tim	369
166			}