applications/dynamicProps/TimeCorrFunc.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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */

#include "applications/dynamicProps/TimeCorrFunc.hpp"
#include "utils/simError.h"
#include "primitives/Molecule.hpp"
namespace oopse {

TimeCorrFunc::TimeCorrFunc(SimInfo* info, const std::string& filename, 
    const std::string& sele1, const std::string& sele2, int storageLayout)
    : info_(info), storageLayout_(storageLayout), dumpFilename_(filename), selectionScript1_(sele1),
      selectionScript2_(sele2), evaluator1_(info), evaluator2_(info), seleMan1_(info), seleMan2_(info){

    int nAtoms = info->getNGlobalAtoms();
    int nRigidBodies = info->getNGlobalRigidBodies();
    int nStuntDoubles =   nAtoms + nRigidBodies;

    std::set<AtomType*> atomTypes = info->getUniqueAtomTypes();
    std::set<AtomType*>::iterator i;
    bool hasDirectionalAtom = false;
    bool hasMultipole = false;    
    for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
        if ((*i)->isDirectional()){
            hasDirectionalAtom = true;
        }
        if ((*i)->isMultipole()){
            hasMultipole = true;
        }
    }
    
    if (nRigidBodies > 0 || hasDirectionalAtom) {
        storageLayout_ |= DataStorage::dslAmat;
    }
    if (hasMultipole) {
        storageLayout_ |= DataStorage::dslElectroFrame;
        if (nRigidBodies > 0) { 
            storageLayout_ |= DataStorage::dslAngularMomentum;        
        }
    }
        
    bsMan_ = new BlockSnapshotManager(info, dumpFilename_, storageLayout_);
    info_->setSnapshotManager(bsMan_);

    evaluator1_.loadScriptString(selectionScript1_);
    evaluator2_.loadScriptString(selectionScript2_);
    
    //if selection is static, we only need to evaluate it once
    if (!evaluator1_.isDynamic()) {
        seleMan1_.setSelectionSet(evaluator1_.evaluate());
        validateSelection(seleMan1_);
    } else {
            sprintf(painCave.errMsg,
                "TimeCorrFunc Error: dynamic selection is not supported\n");
            painCave.isFatal = 1;
            simError();  
    }
    
    if (!evaluator2_.isDynamic()) {
        seleMan2_.setSelectionSet(evaluator2_.evaluate());
        validateSelection(seleMan2_);
    } else {
            sprintf(painCave.errMsg,
                "TimeCorrFunc Error: dynamic selection is not supported\n");
            painCave.isFatal = 1;
            simError();  
    }
    

    /**@todo Fix Me */
    Globals* simParams = info_->getSimParams();
    if (simParams->haveSampleTime()){
        deltaTime_ = simParams->getSampleTime();
    } else {
            sprintf(painCave.errMsg,
                "TimeCorrFunc::writeCorrelate Error: can not figure out deltaTime\n");
            painCave.isFatal = 1;
            simError();  
    }

    int nframes =  bsMan_->getNFrames();
    nTimeBins_ = nframes;
    histogram_.resize(nTimeBins_);
    count_.resize(nTimeBins_);
    time_.resize(nTimeBins_);

    for (int i = 0; i < nTimeBins_; ++i) {
        time_[i] = i * deltaTime_;
    }
    
}


void TimeCorrFunc::doCorrelate() {
    preCorrelate();

    int nblocks = bsMan_->getNBlocks();

    for (int i = 0; i < nblocks; ++i) {
        bsMan_->loadBlock(i);

        for (int j = i; j < nblocks; ++j) {
            bsMan_->loadBlock(j);
            correlateBlocks(i, j);
            bsMan_->unloadBlock(j);
        }
        
        bsMan_->unloadBlock(i);
    }
    
    postCorrelate();

    writeCorrelate();
}

void TimeCorrFunc::correlateBlocks(int block1, int block2) {

    int jstart, jend;

    assert(bsMan_->isBlockActive(block1) && bsMan_->isBlockActive(block2));

    SnapshotBlock snapshotBlock1 = bsMan_->getSnapshotBlock(block1);
    SnapshotBlock snapshotBlock2 = bsMan_->getSnapshotBlock(block2);

    jend = snapshotBlock2.second;

    for (int i = snapshotBlock1.first; i < snapshotBlock1.second; ++i) {

        //update the position or velocity of the atoms belong to rigid bodies
        updateFrame(i);

        // if the two blocks are the same, we don't want to correlate
        // backwards in time, so start j at the same frame as i
        if (block1 == block2) {
        jstart = i;
        } else {
            jstart = snapshotBlock2.first;
        }
        
        for(int j  = jstart; j < jend; ++j) {
            //update the position or velocity of the atoms belong to rigid bodies
            updateFrame(j);

            correlateFrames(i, j);
        }
    }
}

void TimeCorrFunc::updateFrame(int frame){
    Molecule* mol;
    RigidBody* rb;
    SimInfo::MoleculeIterator mi;
    Molecule::RigidBodyIterator rbIter;

    /** @todo need improvement */    
    if (storageLayout_ & DataStorage::dslPosition) {
        for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {

            //change the positions of atoms which belong to the rigidbodies
            for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
                rb->updateAtoms(frame);
            }
        }        
    }

    if (storageLayout_ & DataStorage::dslVelocity) {
        for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {

            //change the positions of atoms which belong to the rigidbodies
            for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
                rb->updateAtomVel(frame);
            }
        }
        
    }
    
}


void TimeCorrFunc::preCorrelate() {
    std::fill(histogram_.begin(), histogram_.end(), 0.0);
    std::fill(count_.begin(), count_.end(), 0);
}

void TimeCorrFunc::postCorrelate() {
    for (int i =0 ; i < nTimeBins_; ++i) {
        if (count_[i] > 0) {
            histogram_[i] /= count_[i];
        }
    }
}


void TimeCorrFunc::writeCorrelate() {
    std::ofstream ofs(outputFilename_.c_str());

    if (ofs.is_open()) {

        ofs << "#" << getCorrFuncType() << "\n";
        ofs << "#selection script1: \"" << selectionScript1_ <<"\"\tselection script2: \"" << selectionScript2_ << "\"\n";
        ofs << "#extra information: " << extra_ << "\n";
        ofs << "#time\tcorrVal\n";

        for (int i = 0; i < nTimeBins_; ++i) {
            ofs << time_[i] << "\t" << histogram_[i] << "\n";
        }
            
    } else {
            sprintf(painCave.errMsg,
                "TimeCorrFunc::writeCorrelate Error: fail to open %s\n", outputFilename_.c_str());
            painCave.isFatal = 1;
            simError();        
    }

    ofs.close();    
}

}
Revision:	2035
Committed:	Tue Feb 15 19:36:07 2005 UTC (19 years, 5 months ago) by tim
File size:	8495 byte(s)
Log Message:	BlockSnapshotManager is using reference counting now
#	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. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41
42	#include "applications/dynamicProps/TimeCorrFunc.hpp"
43	#include "utils/simError.h"
44	#include "primitives/Molecule.hpp"
45	namespace oopse {
46
47	TimeCorrFunc::TimeCorrFunc(SimInfo* info, const std::string& filename,
48	const std::string& sele1, const std::string& sele2, int storageLayout)
49	: info_(info), storageLayout_(storageLayout), dumpFilename_(filename), selectionScript1_(sele1),
50	selectionScript2_(sele2), evaluator1_(info), evaluator2_(info), seleMan1_(info), seleMan2_(info){
51
52	int nAtoms = info->getNGlobalAtoms();
53	int nRigidBodies = info->getNGlobalRigidBodies();
54	int nStuntDoubles = nAtoms + nRigidBodies;
55
56	std::set<AtomType*> atomTypes = info->getUniqueAtomTypes();
57	std::set<AtomType*>::iterator i;
58	bool hasDirectionalAtom = false;
59	bool hasMultipole = false;
60	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
61	if ((*i)->isDirectional()){
62	hasDirectionalAtom = true;
63	}
64	if ((*i)->isMultipole()){
65	hasMultipole = true;
66	}
67	}
68
69	if (nRigidBodies > 0 \|\| hasDirectionalAtom) {
70	storageLayout_ \|= DataStorage::dslAmat;
71	}
72	if (hasMultipole) {
73	storageLayout_ \|= DataStorage::dslElectroFrame;
74	if (nRigidBodies > 0) {
75	storageLayout_ \|= DataStorage::dslAngularMomentum;
76	}
77	}
78
79	bsMan_ = new BlockSnapshotManager(info, dumpFilename_, storageLayout_);
80	info_->setSnapshotManager(bsMan_);
81
82	evaluator1_.loadScriptString(selectionScript1_);
83	evaluator2_.loadScriptString(selectionScript2_);
84
85	//if selection is static, we only need to evaluate it once
86	if (!evaluator1_.isDynamic()) {
87	seleMan1_.setSelectionSet(evaluator1_.evaluate());
88	validateSelection(seleMan1_);
89	} else {
90	sprintf(painCave.errMsg,
91	"TimeCorrFunc Error: dynamic selection is not supported\n");
92	painCave.isFatal = 1;
93	simError();
94	}
95
96	if (!evaluator2_.isDynamic()) {
97	seleMan2_.setSelectionSet(evaluator2_.evaluate());
98	validateSelection(seleMan2_);
99	} else {
100	sprintf(painCave.errMsg,
101	"TimeCorrFunc Error: dynamic selection is not supported\n");
102	painCave.isFatal = 1;
103	simError();
104	}
105
106
107
108	/*@todo Fix Me /
109	Globals* simParams = info_->getSimParams();
110	if (simParams->haveSampleTime()){
111	deltaTime_ = simParams->getSampleTime();
112	} else {
113	sprintf(painCave.errMsg,
114	"TimeCorrFunc::writeCorrelate Error: can not figure out deltaTime\n");
115	painCave.isFatal = 1;
116	simError();
117	}
118
119	int nframes = bsMan_->getNFrames();
120	nTimeBins_ = nframes;
121	histogram_.resize(nTimeBins_);
122	count_.resize(nTimeBins_);
123	time_.resize(nTimeBins_);
124
125	for (int i = 0; i < nTimeBins_; ++i) {
126	time_[i] = i * deltaTime_;
127	}
128
129	}
130
131
132	void TimeCorrFunc::doCorrelate() {
133	preCorrelate();
134
135	int nblocks = bsMan_->getNBlocks();
136
137	for (int i = 0; i < nblocks; ++i) {
138	bsMan_->loadBlock(i);
139
140	for (int j = i; j < nblocks; ++j) {
141	bsMan_->loadBlock(j);
142	correlateBlocks(i, j);
143	bsMan_->unloadBlock(j);
144	}
145
146	bsMan_->unloadBlock(i);
147	}
148
149	postCorrelate();
150
151	writeCorrelate();
152	}
153
154	void TimeCorrFunc::correlateBlocks(int block1, int block2) {
155
156	int jstart, jend;
157
158	assert(bsMan_->isBlockActive(block1) && bsMan_->isBlockActive(block2));
159
160	SnapshotBlock snapshotBlock1 = bsMan_->getSnapshotBlock(block1);
161	SnapshotBlock snapshotBlock2 = bsMan_->getSnapshotBlock(block2);
162
163	jend = snapshotBlock2.second;
164
165	for (int i = snapshotBlock1.first; i < snapshotBlock1.second; ++i) {
166
167	//update the position or velocity of the atoms belong to rigid bodies
168	updateFrame(i);
169
170	// if the two blocks are the same, we don't want to correlate
171	// backwards in time, so start j at the same frame as i
172	if (block1 == block2) {
173	jstart = i;
174	} else {
175	jstart = snapshotBlock2.first;
176	}
177
178	for(int j = jstart; j < jend; ++j) {
179	//update the position or velocity of the atoms belong to rigid bodies
180	updateFrame(j);
181
182	correlateFrames(i, j);
183	}
184	}
185	}
186
187	void TimeCorrFunc::updateFrame(int frame){
188	Molecule* mol;
189	RigidBody* rb;
190	SimInfo::MoleculeIterator mi;
191	Molecule::RigidBodyIterator rbIter;
192
193	/** @todo need improvement */
194	if (storageLayout_ & DataStorage::dslPosition) {
195	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
196
197	//change the positions of atoms which belong to the rigidbodies
198	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
199	rb->updateAtoms(frame);
200	}
201	}
202	}
203
204	if (storageLayout_ & DataStorage::dslVelocity) {
205	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
206
207	//change the positions of atoms which belong to the rigidbodies
208	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
209	rb->updateAtomVel(frame);
210	}
211	}
212
213	}
214
215	}
216
217
218	void TimeCorrFunc::preCorrelate() {
219	std::fill(histogram_.begin(), histogram_.end(), 0.0);
220	std::fill(count_.begin(), count_.end(), 0);
221	}
222
223	void TimeCorrFunc::postCorrelate() {
224	for (int i =0 ; i < nTimeBins_; ++i) {
225	if (count_[i] > 0) {
226	histogram_[i] /= count_[i];
227	}
228	}
229	}
230
231
232	void TimeCorrFunc::writeCorrelate() {
233	std::ofstream ofs(outputFilename_.c_str());
234
235	if (ofs.is_open()) {
236
237	ofs << "#" << getCorrFuncType() << "\n";
238	ofs << "#selection script1: \"" << selectionScript1_ <<"\"\tselection script2: \"" << selectionScript2_ << "\"\n";
239	ofs << "#extra information: " << extra_ << "\n";
240	ofs << "#time\tcorrVal\n";
241
242	for (int i = 0; i < nTimeBins_; ++i) {
243	ofs << time_[i] << "\t" << histogram_[i] << "\n";
244	}
245
246	} else {
247	sprintf(painCave.errMsg,
248	"TimeCorrFunc::writeCorrelate Error: fail to open %s\n", outputFilename_.c_str());
249	painCave.isFatal = 1;
250	simError();
251	}
252
253	ofs.close();
254	}
255
256	}