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 1.4 2008-12-05 16:20:39 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;
      RealType junk = t1*t2*t3*t4;
      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:	1325
Committed:	Fri Dec 5 16:20:39 2008 UTC (16 years, 10 months ago) by chuckv
File size:	5378 byte(s)
Log Message:	Different method again for Langevin Dynamics.
#	User	Rev	Content
1	chuckv	1293	/* 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	chuckv	1316	* Purpose: Provide basic triangle class for oopse. Hates Particle class.
44	chuckv	1293	*
45			* Created by Charles F. Vardeman II on 29 July 2008.
46			* @author Charles F. Vardeman II
47	chuckv	1325	* @version $Id: Triangle.hpp,v 1.4 2008-12-05 16:20:39 chuckv Exp $
48	chuckv	1293	*
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	chuckv	1316	Triangle();
75	chuckv	1293	virtual ~Triangle() { };
76
77			void setNormal(Vector3d normal) {
78			normal_ = normal;
79	chuckv	1316	HaveNormal_ = true;
80	chuckv	1293	}
81
82	chuckv	1316	void addVertices(Vector3d P1, Vector3d P2, Vector3d P3);
83
84			void addVertexSD(StuntDouble* thisSD){
85	chuckv	1293	vertexSD_.push_back(thisSD);
86			}
87	chuckv	1316
88	chuckv	1293	std::vector<StuntDouble*> getVertices(){return vertexSD_;}
89
90			void setArea(RealType area) {
91			area_ = area;
92	chuckv	1316	HaveArea_ = true;
93	chuckv	1293	}
94
95	chuckv	1316	Vector3d getNormal() {
96			if (HaveNormal_) {
97			return normal_;
98			} else {
99			return computeNormal();
100			}
101	chuckv	1293	}
102
103			RealType getArea() {
104	chuckv	1316	if(HaveArea_){
105			return area_;
106			}else{
107			return computeArea();
108			}
109	chuckv	1293	}
110
111	chuckv	1316	RealType computeArea();
112			Vector3d computeNormal();
113			Vector3d computeCentroid();
114
115	chuckv	1293	void setCentroid(Vector3d centroid) {
116			centroid_ = centroid;
117	chuckv	1316	HaveCentroid_ = true;
118	chuckv	1293	}
119
120	chuckv	1316	Vector3d getCentroid() {
121			if (HaveCentroid_) {
122			return centroid_;
123			} else {
124			return computeCentroid();
125			}
126	chuckv	1293	}
127	chuckv	1316
128	chuckv	1307	Vector3d getFacetVelocity(){
129			return facetVelocity_;
130			}
131
132			void setFacetVelocity(Vector3d facetVelocity){
133			facetVelocity_ = facetVelocity;
134			}
135
136	chuckv	1316	void setFacetMass(RealType mass){
137			mass_ = mass;
138			}
139	chuckv	1307
140	chuckv	1316	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	chuckv	1325	RealType junk = t1t2t3*t4;
180	chuckv	1316	return a1 * b1 * c1 / sqrt(t1 * t2 * t3 * t4);
181			}
182
183
184
185	chuckv	1293	private:
186			/* Local Indentity of vertex atoms in pos array*/
187			std::vector <StuntDouble*> vertexSD_;
188			Vector3d normal_;
189			Vector3d centroid_;
190	chuckv	1316	Vector3d vertices_[3];
191	chuckv	1293	RealType area_;
192	chuckv	1316	RealType mass_;
193	chuckv	1307	Vector3d facetVelocity_;
194	chuckv	1316	//Length of triangle sides
195			Vector3d a_,b_,c_;
196			RealType alpha_,beta_,gamma_;
197			bool HaveArea_;
198			bool HaveNormal_;
199			bool HaveCentroid_;
200	chuckv	1293
201			}; // End class Triangle
202
203
204
205			} //End Namespace oopse
206
207
208
209			#endif // MATH_FACET_HPP
210
211
212
213
214