applications/staticProps/GofAngle2.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 <fstream>
#include "applications/staticProps/GofAngle2.hpp"
#include "utils/simError.h"

namespace oopse {

GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1, 
    const std::string& sele2, int nangleBins)
    : RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins) {

    setOutputName(getPrefix(filename) + ".gto");

    deltaCosAngle_ = 2.0 / nAngleBins_;

    histogram_.resize(nAngleBins_);
    avgGofr_.resize(nAngleBins_);
    for (int i = 0 ; i < nAngleBins_; ++i) {
        histogram_[i].resize(nAngleBins_);
        avgGofr_[i].resize(nAngleBins_);
    }    

}


void GofAngle2::preProcess() {

    for (int i = 0; i < avgGofr_.size(); ++i) {
        std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
    }
}

void GofAngle2::initalizeHistogram() {
    npairs_ = 0;
    for (int i = 0; i < histogram_.size(); ++i)
        std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
}


void GofAngle2::processHistogram() {

    //std::for_each(avgGofr_.begin(), avgGofr_.end(), std::plus<std::vector<int>>)

}

void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {

    if (sd1 == sd2) {
        return;
    }

    Vector3d pos1 = sd1->getPos();
    Vector3d pos2 = sd2->getPos();
    Vector3d r12 = pos1 - pos2;
    currentSnapshot_->wrapVector(r12);
    Vector3d dipole1 = sd1->getElectroFrame().getColumn(2);
    Vector3d dipole2 = sd2->getElectroFrame().getColumn(2);
    
    r12.normalize();
    dipole1.normalize();    
    dipole2.normalize();    
    

    double cosAngle1 = dot(r12, dipole1);
    double cosAngle2 = dot(dipole1, dipole2);

   double halfBin = (nAngleBins_ - 1) * 0.5;
    int angleBin1 = halfBin * (cosAngle1 + 1.0);
    int angleBin2 = halfBin * (cosAngle1 + 1.0);

    ++histogram_[angleBin1][angleBin1];    
    ++npairs_;
}

void GofAngle2::writeRdf() {
    std::ofstream rdfStream(outputFilename_.c_str());
    if (rdfStream.is_open()) {
        rdfStream << "#radial distribution function\n";
        rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
        rdfStream << "selection2: (" << selectionScript2_ << ")\n";
        rdfStream << "#r\tcorrValue\n";
        for (int i = 0; i < avgGofr_.size(); ++i) {
            double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;

            for(int j = 0; j < avgGofr_[i].size(); ++j) {
                double cosAngle2 = -1.0 + (i + 0.5)*deltaCosAngle_;
                rdfStream << cosAngle1 << "\t" << cosAngle2 << "\t" << avgGofr_[i][j]/nProcessed_ << "\n";
            }
        }
        
    } else {


    }

    rdfStream.close();
}

}
Revision:	2038
Committed:	Wed Feb 16 20:30:50 2005 UTC (19 years, 5 months ago) by tim
File size:	4729 byte(s)
Log Message:	change the default bin number
#	User	Rev	Content
1	tim	1994	/*
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			#include <fstream>
44	tim	1995	#include "applications/staticProps/GofAngle2.hpp"
45	tim	1994	#include "utils/simError.h"
46
47			namespace oopse {
48
49	tim	2038	GofAngle2::GofAngle2(SimInfo* info, const std::string& filename, const std::string& sele1,
50			const std::string& sele2, int nangleBins)
51			: RadialDistrFunc(info, filename, sele1, sele2), nAngleBins_(nangleBins) {
52	tim	1994
53	tim	2038	setOutputName(getPrefix(filename) + ".gto");
54
55			deltaCosAngle_ = 2.0 / nAngleBins_;
56
57			histogram_.resize(nAngleBins_);
58			avgGofr_.resize(nAngleBins_);
59			for (int i = 0 ; i < nAngleBins_; ++i) {
60			histogram_[i].resize(nAngleBins_);
61			avgGofr_[i].resize(nAngleBins_);
62			}
63
64	tim	1994	}
65
66
67	tim	1995	void GofAngle2::preProcess() {
68	tim	1994
69			for (int i = 0; i < avgGofr_.size(); ++i) {
70			std::fill(avgGofr_[i].begin(), avgGofr_[i].end(), 0);
71			}
72			}
73
74	tim	1995	void GofAngle2::initalizeHistogram() {
75	tim	1994	npairs_ = 0;
76			for (int i = 0; i < histogram_.size(); ++i)
77			std::fill(histogram_[i].begin(), histogram_[i].end(), 0);
78			}
79
80
81	tim	1995	void GofAngle2::processHistogram() {
82	tim	1994
83			//std::for_each(avgGofr_.begin(), avgGofr_.end(), std::plus<std::vector<int>>)
84
85			}
86
87	tim	1995	void GofAngle2::collectHistogram(StuntDouble* sd1, StuntDouble* sd2) {
88	tim	1994
89			if (sd1 == sd2) {
90			return;
91			}
92
93			Vector3d pos1 = sd1->getPos();
94			Vector3d pos2 = sd2->getPos();
95			Vector3d r12 = pos1 - pos2;
96			currentSnapshot_->wrapVector(r12);
97			Vector3d dipole1 = sd1->getElectroFrame().getColumn(2);
98			Vector3d dipole2 = sd2->getElectroFrame().getColumn(2);
99
100			r12.normalize();
101			dipole1.normalize();
102			dipole2.normalize();
103
104
105			double cosAngle1 = dot(r12, dipole1);
106			double cosAngle2 = dot(dipole1, dipole2);
107
108			double halfBin = (nAngleBins_ - 1) * 0.5;
109			int angleBin1 = halfBin * (cosAngle1 + 1.0);
110			int angleBin2 = halfBin * (cosAngle1 + 1.0);
111
112			++histogram_[angleBin1][angleBin1];
113			++npairs_;
114			}
115
116	tim	1995	void GofAngle2::writeRdf() {
117	tim	1994	std::ofstream rdfStream(outputFilename_.c_str());
118			if (rdfStream.is_open()) {
119			rdfStream << "#radial distribution function\n";
120			rdfStream << "#selection1: (" << selectionScript1_ << ")\t";
121			rdfStream << "selection2: (" << selectionScript2_ << ")\n";
122			rdfStream << "#r\tcorrValue\n";
123			for (int i = 0; i < avgGofr_.size(); ++i) {
124			double cosAngle1 = -1.0 + (i + 0.5)*deltaCosAngle_;
125
126			for(int j = 0; j < avgGofr_[i].size(); ++j) {
127			double cosAngle2 = -1.0 + (i + 0.5)*deltaCosAngle_;
128			rdfStream << cosAngle1 << "\t" << cosAngle2 << "\t" << avgGofr_[i][j]/nProcessed_ << "\n";
129			}
130			}
131
132			} else {
133
134
135			}
136
137			rdfStream.close();
138			}
139
140			}