src/types/ShapeAtomType.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.
 */
 
/**
 * @file ShapeAtomType.hpp
 * @author Dan Gezelter
 * @date 10/18/2004
 * @version 1.0
 */

#ifndef TYPES_SHAPEATOMTYPE_HPP
#define TYPES_SHAPEATOMTYPE_HPP

#include <vector>
#include "math/RealSphericalHarmonic.hpp"
#include "math/SquareMatrix3.hpp"
#include "types/DirectionalAtomType.hpp"
#include "utils/simError.h"

namespace oopse {
  
  
  class ShapeAtomType : public DirectionalAtomType {
    
  public: 
    
    ShapeAtomType() : DirectionalAtomType() { atp.is_Shape = 1; }
    ~ShapeAtomType();
        
    std::vector<RealSphericalHarmonic*> getContactFuncs(void) {return contactFuncs;}
    std::vector<RealSphericalHarmonic*> getRangeFuncs(void) {return rangeFuncs;}
    std::vector<RealSphericalHarmonic*> getStrengthFuncs(void) {return strengthFuncs;}
    
    void setContactFuncs(std::vector<RealSphericalHarmonic*> cf) {
      contactFuncs = cf;
    }
    void setRangeFuncs(std::vector<RealSphericalHarmonic*> rf) {
      rangeFuncs = rf;
    }
    void setStrengthFuncs(std::vector<RealSphericalHarmonic*> sf) {
      strengthFuncs = sf;
    }
    
    /**
     * Gets the value of the contact function at a particular orientation
     * @param costheta
     * @param phi
     */
    double getContactValueAt(double costheta, double phi);
    
    /**
     * Gets the value of the range function at a particular orientation
     * @param costheta
     * @param phi
     */
    double getRangeValueAt(double costheta, double phi);
    
    /**
     * Gets the value of the strength function at a particular orientation
     * @param costheta
     * @param phi
     */
    double getStrengthValueAt(double costheta, double phi);
    
    virtual void complete();
    
  private:
    
    std::vector<RealSphericalHarmonic*> contactFuncs;  // The contact functions
    std::vector<RealSphericalHarmonic*> rangeFuncs;    // The range functions
    std::vector<RealSphericalHarmonic*> strengthFuncs; // The strength functions
    
  }; 
}
#endif

Revision:	2211
Committed:	Thu Apr 21 14:12:19 2005 UTC (19 years, 2 months ago) by chrisfen
File size:	4044 byte(s)
Log Message:	Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
#	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	/**
43	* @file ShapeAtomType.hpp
44	* @author Dan Gezelter
45	* @date 10/18/2004
46	* @version 1.0
47	*/
48
49	#ifndef TYPES_SHAPEATOMTYPE_HPP
50	#define TYPES_SHAPEATOMTYPE_HPP
51
52	#include <vector>
53	#include "math/RealSphericalHarmonic.hpp"
54	#include "math/SquareMatrix3.hpp"
55	#include "types/DirectionalAtomType.hpp"
56	#include "utils/simError.h"
57
58	namespace oopse {
59
60
61	class ShapeAtomType : public DirectionalAtomType {
62
63	public:
64
65	ShapeAtomType() : DirectionalAtomType() { atp.is_Shape = 1; }
66	~ShapeAtomType();
67
68	std::vector<RealSphericalHarmonic*> getContactFuncs(void) {return contactFuncs;}
69	std::vector<RealSphericalHarmonic*> getRangeFuncs(void) {return rangeFuncs;}
70	std::vector<RealSphericalHarmonic*> getStrengthFuncs(void) {return strengthFuncs;}
71
72	void setContactFuncs(std::vector<RealSphericalHarmonic*> cf) {
73	contactFuncs = cf;
74	}
75	void setRangeFuncs(std::vector<RealSphericalHarmonic*> rf) {
76	rangeFuncs = rf;
77	}
78	void setStrengthFuncs(std::vector<RealSphericalHarmonic*> sf) {
79	strengthFuncs = sf;
80	}
81
82	/**
83	* Gets the value of the contact function at a particular orientation
84	* @param costheta
85	* @param phi
86	*/
87	double getContactValueAt(double costheta, double phi);
88
89	/**
90	* Gets the value of the range function at a particular orientation
91	* @param costheta
92	* @param phi
93	*/
94	double getRangeValueAt(double costheta, double phi);
95
96	/**
97	* Gets the value of the strength function at a particular orientation
98	* @param costheta
99	* @param phi
100	*/
101	double getStrengthValueAt(double costheta, double phi);
102
103	virtual void complete();
104
105	private:
106
107	std::vector<RealSphericalHarmonic*> contactFuncs; // The contact functions
108	std::vector<RealSphericalHarmonic*> rangeFuncs; // The range functions
109	std::vector<RealSphericalHarmonic*> strengthFuncs; // The strength functions
110
111	};
112	}
113	#endif
114