applications/staticProps/GofRAngle.hpp

/*
 * 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.
 */
#ifndef APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
#define APPLICATIONS_STATICPROPS_GOFRANGLE_HPP

#include "applications/staticProps/RadialDistrFunc.hpp"
namespace oopse {

class GofRAngle : public RadialDistrFunc {
    
    public:
        GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);

        void setNRBins(int nbins) {
            assert(nbins > 0);
            nRBins_ = nbins;
            deltaR_ = len_ / nRBins_;
            for (int i = 0 ; i < nRBins_; ++i) {
                histogram_[i].resize(nAngleBins_);
                avgGofr_[i].resize(nAngleBins_);
            }            
        }

        int getNRBins() {
            return nRBins_; 
        }

        void setLength(double len) {
            len_ = len;
            deltaR_ = len_ /nRBins_;                
        }

        double getLength() {
            return len_;
        }
        
        void setNAngleBins(int nbins) {
            assert(nbins >0);
            nAngleBins_ = nbins;
            deltaCosAngle_ = 2.0 / nAngleBins_;
            for (int i = 0 ; i < nRBins_; ++i) {
                histogram_[i].resize(nAngleBins_);
                avgGofr_[i].resize(nAngleBins_);
            }
        }
        
        int getNAngleBins() {return nAngleBins_;}
        
    private:

        virtual void preProcess();
        virtual void initalizeHistogram();
        virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
        virtual void processHistogram();

        virtual double evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) = 0;

        virtual void writeRdf();

        double deltaCosAngle_;
        int nAngleBins_;
        double len_;
        int nRBins_;
        double deltaR_;
        
        std::vector<std::vector<int> > histogram_;
        std::vector<std::vector<double> > avgGofr_;
        int npairs_;
};


class GofRTheta : public GofRAngle {
    public:
        GofRTheta(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) 
            : GofRAngle (info, filename, sele1, sele2) {
                setOutputName(getPrefix(filename) + ".gt");
        }
        
    private:

        virtual double evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);        
};


class GofROmega : public GofRAngle {
    public:
        GofROmega(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2) 
            : GofRAngle (info, filename, sele1, sele2) {
                setOutputName(getPrefix(filename) + ".go");
        }
    
    private:
        virtual double evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);        
};

}
#endif

Revision:	311
Committed:	Thu Feb 10 22:37:21 2005 UTC (20 years, 8 months ago) by tim
File size:	4784 byte(s)
Log Message:	more work in StaticProps
#	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	#ifndef APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
42	#define APPLICATIONS_STATICPROPS_GOFRANGLE_HPP
43
44	#include "applications/staticProps/RadialDistrFunc.hpp"
45	namespace oopse {
46
47	class GofRAngle : public RadialDistrFunc {
48
49	public:
50	GofRAngle(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
51
52	void setNRBins(int nbins) {
53	assert(nbins > 0);
54	nRBins_ = nbins;
55	deltaR_ = len_ / nRBins_;
56	for (int i = 0 ; i < nRBins_; ++i) {
57	histogram_[i].resize(nAngleBins_);
58	avgGofr_[i].resize(nAngleBins_);
59	}
60	}
61
62	int getNRBins() {
63	return nRBins_;
64	}
65
66	void setLength(double len) {
67	len_ = len;
68	deltaR_ = len_ /nRBins_;
69	}
70
71	double getLength() {
72	return len_;
73	}
74
75	void setNAngleBins(int nbins) {
76	assert(nbins >0);
77	nAngleBins_ = nbins;
78	deltaCosAngle_ = 2.0 / nAngleBins_;
79	for (int i = 0 ; i < nRBins_; ++i) {
80	histogram_[i].resize(nAngleBins_);
81	avgGofr_[i].resize(nAngleBins_);
82	}
83	}
84
85	int getNAngleBins() {return nAngleBins_;}
86
87	private:
88
89	virtual void preProcess();
90	virtual void initalizeHistogram();
91	virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
92	virtual void processHistogram();
93
94	virtual double evaluateAngle(StuntDouble* sd1, StuntDouble* sd2) = 0;
95
96	virtual void writeRdf();
97
98	double deltaCosAngle_;
99	int nAngleBins_;
100	double len_;
101	int nRBins_;
102	double deltaR_;
103
104	std::vector<std::vector<int> > histogram_;
105	std::vector<std::vector<double> > avgGofr_;
106	int npairs_;
107	};
108
109
110	class GofRTheta : public GofRAngle {
111	public:
112	GofRTheta(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2)
113	: GofRAngle (info, filename, sele1, sele2) {
114	setOutputName(getPrefix(filename) + ".gt");
115	}
116
117	private:
118
119	virtual double evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
120	};
121
122
123	class GofROmega : public GofRAngle {
124	public:
125	GofROmega(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2)
126	: GofRAngle (info, filename, sele1, sele2) {
127	setOutputName(getPrefix(filename) + ".go");
128	}
129
130	private:
131	virtual double evaluateAngle(StuntDouble* sd1, StuntDouble* sd2);
132	};
133
134	}
135	#endif
136