src/math/Triangle.hpp

/* Copyright (c) 2008 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.
 *
 *
 *  Triangle.hpp
 *
 *  Purpose: Provide basic triangle class for oopse. Hates Particle class.
 *
 *  Created by Charles F. Vardeman II on 29 July 2008.
 *  @author  Charles F. Vardeman II
 *  @version $Id: Triangle.hpp,v 1.3 2008-11-14 15:44:34 chuckv Exp $
 *
 */


#ifndef MATH_FACET_HPP
#define MATH_FACET_HPP

#include "math/Vector3.hpp"
#include "config.h"
#include "primitives/StuntDouble.hpp"

#include <vector>


namespace oopse {

/**
   * @class Triangle
   *
   * Triangle provides geometric data to oopse. Triangle includes
   * information about the normal, centroid and the atoms
   * that belong to this triangle.
   */
  class Triangle {

  public:
    Triangle();
    virtual ~Triangle() { };

    void setNormal(Vector3d normal) {
      normal_ = normal;
      HaveNormal_ = true;
    }

    void addVertices(Vector3d P1, Vector3d P2, Vector3d P3);

    void addVertexSD(StuntDouble* thisSD){
      vertexSD_.push_back(thisSD);
    }

    std::vector<StuntDouble*> getVertices(){return vertexSD_;}

    void setArea(RealType area) {
      area_ = area;
      HaveArea_ = true;
    }
    
    Vector3d getNormal() {
      if (HaveNormal_) {
        return normal_;
      } else {
        return computeNormal();
      }
    }
    
    RealType getArea() { 
      if(HaveArea_){
        return area_;
      }else{
        return computeArea();
      }
    }

    RealType computeArea();
    Vector3d computeNormal();
    Vector3d computeCentroid();

    void setCentroid(Vector3d centroid) { 
      centroid_ = centroid;
      HaveCentroid_ = true;
    }

    Vector3d getCentroid() {
      if (HaveCentroid_) {
        return centroid_;
      } else {
        return computeCentroid();
      }
    }
    
    Vector3d getFacetVelocity(){
      return facetVelocity_;
    }
    
    void setFacetVelocity(Vector3d facetVelocity){
      facetVelocity_ = facetVelocity;
    }

    void setFacetMass(RealType mass){
      mass_ = mass;
    }

    RealType getFacetMass(){
      return mass_;
    }

    RealType a(){
      return a_.length();
    }

    RealType b(){
      return b_.length();
    }

    RealType c(){
      return c_.length();
    }

    RealType getHydroLength() {
      RealType a1 = a();
      RealType b1 = b();
      RealType c1 = c();
      RealType t1 =  a1 + b1 + c1;
      RealType t4 =  a1 + b1 - c1;

      return 32.0 * c1 / log(t1*t1/t4/t4);
    }


    RealType getIncircleRadius() {
      return 2.0 * getArea() / (a() + b() + c());
    }

    RealType getCircumcircleRadius() {
      RealType a1 = a();
      RealType b1 = b();
      RealType c1 = c();
      RealType t1 =  a1 + b1 + c1;
      RealType t2 = -a1 + b1 + c1;
      RealType t3 =  a1 - b1 + c1;
      RealType t4 =  a1 + b1 - c1;
      return a1 * b1 * c1 / sqrt(t1 * t2 * t3 * t4);
    }
      

  private:
    /* Local Indentity of vertex atoms in pos array*/
    std::vector <StuntDouble*> vertexSD_;
    Vector3d normal_;
    Vector3d centroid_;
    Vector3d vertices_[3];
    RealType area_;
    RealType mass_;
    Vector3d facetVelocity_;
    //Length of triangle sides
    Vector3d a_,b_,c_;
    RealType alpha_,beta_,gamma_;
    bool HaveArea_;
    bool HaveNormal_;
    bool HaveCentroid_;
    
  }; // End class Triangle
    
    
} //End Namespace oopse


#endif // MATH_FACET_HPP


Revision:	1316
Committed:	Fri Nov 14 15:44:34 2008 UTC (16 years, 5 months ago) by chuckv
File size:	5343 byte(s)
Log Message:	More attempts to get SMIPD to themostat properly
#	Content
1	/* Copyright (c) 2008 The University of Notre Dame. All Rights Reserved.
2	*
3	* The University of Notre Dame grants you ("Licensee") a
4	* non-exclusive, royalty free, license to use, modify and
5	* redistribute this software in source and binary code form, provided
6	* that the following conditions are met:
7	*
8	* 1. Acknowledgement of the program authors must be made in any
9	* publication of scientific results based in part on use of the
10	* program. An acceptable form of acknowledgement is citation of
11	* the article in which the program was described (Matthew
12	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
13	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
14	* Parallel Simulation Engine for Molecular Dynamics,"
15	* J. Comput. Chem. 26, pp. 252-271 (2005))
16	*
17	* 2. Redistributions of source code must retain the above copyright
18	* notice, this list of conditions and the following disclaimer.
19	*
20	* 3. Redistributions in binary form must reproduce the above copyright
21	* notice, this list of conditions and the following disclaimer in the
22	* documentation and/or other materials provided with the
23	* distribution.
24	*
25	* This software is provided "AS IS," without a warranty of any
26	* kind. All express or implied conditions, representations and
27	* warranties, including any implied warranty of merchantability,
28	* fitness for a particular purpose or non-infringement, are hereby
29	* excluded. The University of Notre Dame and its licensors shall not
30	* be liable for any damages suffered by licensee as a result of
31	* using, modifying or distributing the software or its
32	* derivatives. In no event will the University of Notre Dame or its
33	* licensors be liable for any lost revenue, profit or data, or for
34	* direct, indirect, special, consequential, incidental or punitive
35	* damages, however caused and regardless of the theory of liability,
36	* arising out of the use of or inability to use software, even if the
37	* University of Notre Dame has been advised of the possibility of
38	* such damages.
39	*
40	*
41	* Triangle.hpp
42	*
43	* Purpose: Provide basic triangle class for oopse. Hates Particle class.
44	*
45	* Created by Charles F. Vardeman II on 29 July 2008.
46	* @author Charles F. Vardeman II
47	* @version $Id: Triangle.hpp,v 1.3 2008-11-14 15:44:34 chuckv Exp $
48	*
49	*/
50
51
52	#ifndef MATH_FACET_HPP
53	#define MATH_FACET_HPP
54
55	#include "math/Vector3.hpp"
56	#include "config.h"
57	#include "primitives/StuntDouble.hpp"
58
59	#include <vector>
60
61
62	namespace oopse {
63
64	/**
65	* @class Triangle
66	*
67	* Triangle provides geometric data to oopse. Triangle includes
68	* information about the normal, centroid and the atoms
69	* that belong to this triangle.
70	*/
71	class Triangle {
72
73	public:
74	Triangle();
75	virtual ~Triangle() { };
76
77	void setNormal(Vector3d normal) {
78	normal_ = normal;
79	HaveNormal_ = true;
80	}
81
82	void addVertices(Vector3d P1, Vector3d P2, Vector3d P3);
83
84	void addVertexSD(StuntDouble* thisSD){
85	vertexSD_.push_back(thisSD);
86	}
87
88	std::vector<StuntDouble*> getVertices(){return vertexSD_;}
89
90	void setArea(RealType area) {
91	area_ = area;
92	HaveArea_ = true;
93	}
94
95	Vector3d getNormal() {
96	if (HaveNormal_) {
97	return normal_;
98	} else {
99	return computeNormal();
100	}
101	}
102
103	RealType getArea() {
104	if(HaveArea_){
105	return area_;
106	}else{
107	return computeArea();
108	}
109	}
110
111	RealType computeArea();
112	Vector3d computeNormal();
113	Vector3d computeCentroid();
114
115	void setCentroid(Vector3d centroid) {
116	centroid_ = centroid;
117	HaveCentroid_ = true;
118	}
119
120	Vector3d getCentroid() {
121	if (HaveCentroid_) {
122	return centroid_;
123	} else {
124	return computeCentroid();
125	}
126	}
127
128	Vector3d getFacetVelocity(){
129	return facetVelocity_;
130	}
131
132	void setFacetVelocity(Vector3d facetVelocity){
133	facetVelocity_ = facetVelocity;
134	}
135
136	void setFacetMass(RealType mass){
137	mass_ = mass;
138	}
139
140	RealType getFacetMass(){
141	return mass_;
142	}
143
144	RealType a(){
145	return a_.length();
146	}
147
148	RealType b(){
149	return b_.length();
150	}
151
152	RealType c(){
153	return c_.length();
154	}
155
156	RealType getHydroLength() {
157	RealType a1 = a();
158	RealType b1 = b();
159	RealType c1 = c();
160	RealType t1 = a1 + b1 + c1;
161	RealType t4 = a1 + b1 - c1;
162
163	return 32.0 * c1 / log(t1*t1/t4/t4);
164	}
165
166
167	RealType getIncircleRadius() {
168	return 2.0 * getArea() / (a() + b() + c());
169	}
170
171	RealType getCircumcircleRadius() {
172	RealType a1 = a();
173	RealType b1 = b();
174	RealType c1 = c();
175	RealType t1 = a1 + b1 + c1;
176	RealType t2 = -a1 + b1 + c1;
177	RealType t3 = a1 - b1 + c1;
178	RealType t4 = a1 + b1 - c1;
179	return a1 * b1 * c1 / sqrt(t1 * t2 * t3 * t4);
180	}
181
182
183
184	private:
185	/* Local Indentity of vertex atoms in pos array*/
186	std::vector <StuntDouble*> vertexSD_;
187	Vector3d normal_;
188	Vector3d centroid_;
189	Vector3d vertices_[3];
190	RealType area_;
191	RealType mass_;
192	Vector3d facetVelocity_;
193	//Length of triangle sides
194	Vector3d a_,b_,c_;
195	RealType alpha_,beta_,gamma_;
196	bool HaveArea_;
197	bool HaveNormal_;
198	bool HaveCentroid_;
199
200	}; // End class Triangle
201
202
203
204	} //End Namespace oopse
205
206
207
208	#endif // MATH_FACET_HPP
209
210
211
212
213