| 1 | < | /* Copyright (c) 2008 The University of Notre Dame. All Rights Reserved. | 
| 1 | > | /* Copyright (c) 2008, 2010 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 | 
| 35 |  | * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). | 
| 36 |  | * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). | 
| 37 |  | * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). | 
| 38 | < | * [4]  Vardeman & Gezelter, in progress (2009). | 
| 38 | > | * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010). | 
| 39 | > | * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * | 
| 40 |  | * | 
| 40 | – | * | 
| 41 |  | *  Triangle.hpp | 
| 42 |  | * | 
| 43 |  | *  Purpose: Provide basic triangle class for OpenMD. 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 1.6 2009-11-25 20:02:01 gezelter Exp $ | 
| 47 | > | *  @version $Id$ | 
| 48 |  | * | 
| 49 |  | */ | 
| 50 |  |  | 
| 79 |  | normal_ = normal; | 
| 80 |  | HaveNormal_ = true; | 
| 81 |  | } | 
| 82 | + | void setUnitNormal(Vector3d normal) { | 
| 83 | + | unitnormal_ = normal; | 
| 84 | + | HaveUnitNormal_ = true; | 
| 85 | + | } | 
| 86 |  |  | 
| 87 |  | void addVertices(Vector3d P1, Vector3d P2, Vector3d P3); | 
| 88 |  |  | 
| 104 |  | return computeNormal(); | 
| 105 |  | } | 
| 106 |  | } | 
| 107 | + | Vector3d getUnitNormal() { | 
| 108 | + | if (HaveUnitNormal_) { | 
| 109 | + | return unitnormal_; | 
| 110 | + | } else { | 
| 111 | + | return computeUnitNormal(); | 
| 112 | + | } | 
| 113 | + | } | 
| 114 |  |  | 
| 115 |  | RealType getArea() { | 
| 116 |  | if(HaveArea_){ | 
| 123 |  | RealType computeArea(); | 
| 124 |  | Vector3d computeNormal(); | 
| 125 |  | Vector3d computeCentroid(); | 
| 126 | + | Vector3d computeUnitNormal(); | 
| 127 |  |  | 
| 128 |  | void setCentroid(Vector3d centroid) { | 
| 129 |  | centroid_ = centroid; | 
| 189 |  | RealType t2 = -a1 + b1 + c1; | 
| 190 |  | RealType t3 =  a1 - b1 + c1; | 
| 191 |  | RealType t4 =  a1 + b1 - c1; | 
| 180 | – | RealType junk = t1*t2*t3*t4; | 
| 192 |  | return a1 * b1 * c1 / sqrt(t1 * t2 * t3 * t4); | 
| 193 |  | } | 
| 194 |  |  | 
| 201 |  | /* Local Indentity of vertex atoms in pos array*/ | 
| 202 |  | std::vector <StuntDouble*> vertexSD_; | 
| 203 |  | Vector3d normal_; | 
| 204 | + | Vector3d unitnormal_; | 
| 205 |  | Vector3d centroid_; | 
| 206 |  | Vector3d vertices_[3]; | 
| 207 | < | RealType area_; | 
| 207 | > | RealType area_; | 
| 208 |  | RealType mass_; | 
| 209 |  | Vector3d facetVelocity_; | 
| 210 |  | //Length of triangle sides | 
| 212 |  | RealType alpha_,beta_,gamma_; | 
| 213 |  | bool HaveArea_; | 
| 214 |  | bool HaveNormal_; | 
| 215 | + | bool HaveUnitNormal_; | 
| 216 |  | bool HaveCentroid_; | 
| 217 |  |  | 
| 218 |  | }; // End class Triangle |