applications/staticProps/RadialDistrFunc.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 <algorithm>

#include "RadialDistrFunc.hpp"

namespace oopse {

RadialDistrFunc::        RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len)
        : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), len_(len), nbins_(50), step_(1), 
          selectionScript1_(sele1), selectionScript2_(sele2), evaluator1_(info), evaluator2_(info){
          
    evaluator1_.loadScriptString(sele1);
    evaluator2_.loadScriptString(sele2);

    if (!evaluator1_->isDynamic()) {
            seleMan1_.setSelectionSet(evaluator1_->evaluate());
    }
    if (!evaluator2_->isDynamic()) {
            seleMan2_.setSelectionSet(evaluator2_->evaluate());
    }

    delta_ = len_ /nbins_;
}

void RadialDistrFunc::process() {

    preProcess();
    
    DumpReader reader(info_, dumpFilename_);    
    int nFrames = reader->getNFrames();
    nProcessed_ = nFrames / step_ + 1;
    for (int i = 0; i < nFrames; i += step_) {
        reader->readFrame(i);
        currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();

        if (evaluator1_->isDynamic()) {
            seleMan1_.setSelectionSet(evaluator1_->evaluate());
        }
        if (evaluator2_->isDynamic()) {
            seleMan2_.setSelectionSet(evaluator2_->evaluate());
        }

        initalizeHistogram();

        StuntDouble* sd1;
        int j;
        for (sd1 = seleMan1_->beginSelected(j); sd1 != NULL; sd1 = seleMan1_->nextSelected(j)) {

            StuntDouble* sd2;
            int k;
            for (sd2 = seleMan2_->beginSelected(k); sd2 != NULL; sd2 = seleMan2_->nextSelected(k)) {
                collectHistogram(sd1, sd2);
            }            
        }

        processHistogram();
        
    }

    postProcess();

    writeRdf();
}

}
Revision:	1991
Committed:	Wed Feb 9 18:12:47 2005 UTC (19 years, 5 months ago) by tim
File size:	3899 byte(s)
Log Message:	staticProps in progress
#	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 <algorithm>
43
44	#include "RadialDistrFunc.hpp"
45
46	namespace oopse {
47
48	RadialDistrFunc:: RadialDistrFunc(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2, double len)
49	: info_(info), currentSnapshot_(NULL), dumpFilename_(filename), len_(len), nbins_(50), step_(1),
50	selectionScript1_(sele1), selectionScript2_(sele2), evaluator1_(info), evaluator2_(info){
51
52	evaluator1_.loadScriptString(sele1);
53	evaluator2_.loadScriptString(sele2);
54
55	if (!evaluator1_->isDynamic()) {
56	seleMan1_.setSelectionSet(evaluator1_->evaluate());
57	}
58	if (!evaluator2_->isDynamic()) {
59	seleMan2_.setSelectionSet(evaluator2_->evaluate());
60	}
61
62	delta_ = len_ /nbins_;
63	}
64
65	void RadialDistrFunc::process() {
66
67	preProcess();
68
69	DumpReader reader(info_, dumpFilename_);
70	int nFrames = reader->getNFrames();
71	nProcessed_ = nFrames / step_ + 1;
72	for (int i = 0; i < nFrames; i += step_) {
73	reader->readFrame(i);
74	currentSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
75
76	if (evaluator1_->isDynamic()) {
77	seleMan1_.setSelectionSet(evaluator1_->evaluate());
78	}
79	if (evaluator2_->isDynamic()) {
80	seleMan2_.setSelectionSet(evaluator2_->evaluate());
81	}
82
83	initalizeHistogram();
84
85	StuntDouble* sd1;
86	int j;
87	for (sd1 = seleMan1_->beginSelected(j); sd1 != NULL; sd1 = seleMan1_->nextSelected(j)) {
88
89	StuntDouble* sd2;
90	int k;
91	for (sd2 = seleMan2_->beginSelected(k); sd2 != NULL; sd2 = seleMan2_->nextSelected(k)) {
92	collectHistogram(sd1, sd2);
93	}
94	}
95
96	processHistogram();
97
98	}
99
100	postProcess();
101
102	writeRdf();
103	}
104
105	}