applications/staticProps/RhoZ.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.
 *
 *
 *  RhoZ.hpp
 *  OOPSE-2.0
 *
 *  Created by Charles F. Vardeman II on 11/26/05.
 *  @author  Charles F. Vardeman II 
 *  @version $Id: RhoZ.hpp,v 1.1 2005-11-30 21:00:39 chuckv Exp $
 *
 */
#ifndef APPLICATIONS_STATICPROPS_RHOZ_HPP
#define APPLICATIONS_STATICPROPS_RHOZ_HPP

#include "applications/staticProps/RadialDistrFunc.hpp"
namespace oopse {
  
  class RhoZ : public RadialDistrFunc {
    
public:
    RhoZ(SimInfo* info, const std::string& filename, const std::string& sele1, 
         const std::string& sele2, double len, int nrbins);
    
    int getNRBins() {
      return nRBins_; 
    }
    
    double getLength() {
      return len_;
    }
    
private:
      
      virtual void preProcess();
    virtual void initalizeHistogram();
    virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
    virtual void processHistogram();
    
    virtual void writeRdf();
    
    double len_;
    int nRBins_;
    double deltaR_;
    
    std::vector<int> histogram_;
    std::vector<double> avgGofr_;
  };
  
}
#endif


Revision:	2468
Committed:	Wed Nov 30 21:00:39 2005 UTC (18 years, 7 months ago) by chuckv
File size:	3119 byte(s)
Log Message:	Code to calculate rho(Z) to calculate density profiles for water slabs.
#	User	Rev	Content
1	chuckv	2468	/*
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			* RhoZ.hpp
43			* OOPSE-2.0
44			*
45			* Created by Charles F. Vardeman II on 11/26/05.
46			* @author Charles F. Vardeman II
47			* @version $Id: RhoZ.hpp,v 1.1 2005-11-30 21:00:39 chuckv Exp $
48			*
49			*/
50			#ifndef APPLICATIONS_STATICPROPS_RHOZ_HPP
51			#define APPLICATIONS_STATICPROPS_RHOZ_HPP
52
53			#include "applications/staticProps/RadialDistrFunc.hpp"
54			namespace oopse {
55
56			class RhoZ : public RadialDistrFunc {
57
58			public:
59			RhoZ(SimInfo* info, const std::string& filename, const std::string& sele1,
60			const std::string& sele2, double len, int nrbins);
61
62			int getNRBins() {
63			return nRBins_;
64			}
65
66			double getLength() {
67			return len_;
68			}
69
70			private:
71
72			virtual void preProcess();
73			virtual void initalizeHistogram();
74			virtual void collectHistogram(StuntDouble* sd1, StuntDouble* sd2);
75			virtual void processHistogram();
76
77			virtual void writeRdf();
78
79			double len_;
80			int nRBins_;
81			double deltaR_;
82
83			std::vector<int> histogram_;
84			std::vector<double> avgGofr_;
85			};
86
87			}
88			#endif
89
90
91