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1 | < | /* Copyright (c) 2008 The University of Notre Dame. All Rights Reserved. |
1 | > | /* Copyright (c) 2008, 2009 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 |
8 | > | * 1. Redistributions of source code must retain the above copyright |
9 | * notice, this list of conditions and the following disclaimer. | |
10 | * | |
11 | < | * 3. Redistributions in binary form must reproduce the above copyright |
11 | > | * 2. Redistributions in binary form must reproduce the above copyright |
12 | * notice, this list of conditions and the following disclaimer in the | |
13 | * documentation and/or other materials provided with the | |
14 | * distribution. | |
# | Line 37 | Line 28 | |
28 | * University of Notre Dame has been advised of the possibility of | |
29 | * such damages. | |
30 | * | |
31 | + | * SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
32 | + | * research, please cite the appropriate papers when you publish your |
33 | + | * work. Good starting points are: |
34 | + | * |
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). |
39 | * | |
40 | + | * |
41 | * ConvexHull.hpp | |
42 | * | |
43 | * Purpose: To calculate convexhull, hull volume using the QuickHull algorithm provided by QHull. | |
44 | * | |
45 | * Created by Charles F. Vardeman II on 11 Dec 2006. | |
46 | * @author Charles F. Vardeman II | |
47 | < | * @version $Id: ConvexHull.hpp,v 1.12 2008-10-07 17:12:48 chuckv Exp $ |
47 | > | * @version $Id: ConvexHull.hpp,v 1.19 2009-11-25 20:02:01 gezelter Exp $ |
48 | * | |
49 | */ | |
50 | ||
# | Line 59 | Line 59 | |
59 | #include <cassert> | |
60 | #include <vector> | |
61 | #include <string> | |
62 | – | extern "C" |
63 | – | { |
64 | – | #if defined(HAVE_QHULL) |
65 | – | #include "qhull/qhull.h" |
66 | – | #include "qhull/mem.h" |
67 | – | #include "qhull/qset.h" |
68 | – | #include "qhull/geom.h" |
69 | – | #include "qhull/merge.h" |
70 | – | #include "qhull/poly.h" |
71 | – | #include "qhull/io.h" |
72 | – | #include "qhull/stat.h" |
73 | – | #endif |
74 | – | } |
75 | – | #ifdef IS_MPI |
76 | – | #include <mpi.h> |
77 | – | #endif |
62 | ||
63 | ||
64 | < | namespace oopse { |
64 | > | namespace OpenMD { |
65 | class ConvexHull : public Hull { | |
66 | public: | |
83 | – | ConvexHull(); |
67 | ||
68 | + | ConvexHull(); |
69 | virtual ~ConvexHull(){}; | |
86 | – | void computeHull(std::vector<StuntDouble*> bodydoubles); |
87 | – | RealType getArea(){return area_;} //Total area of Hull |
88 | – | int getNs(){return Ns_;} //Number of Surface Atoms |
89 | – | RealType getVolume(){return volume_;} //Total Volume inclosed by Hull |
90 | – | std::vector< StuntDouble* > getSurfaceAtoms(){return surfaceSDs_;} //Returns a list of surface atoms |
91 | – | std::vector<Triangle* > getMesh(){return Triangles_;} |
92 | – | void printHull(const std::string& geomFileName); |
93 | – | protected: |
94 | – | double volume_; |
95 | – | double area_; |
96 | – | int dim_; |
97 | – | int Ns_; |
98 | – | std::vector<StuntDouble*> surfaceSDs_; |
99 | – | const std::string options_; |
70 | ||
71 | < | private: |
102 | < | std::vector<Triangle*> Triangles_; |
71 | > | void computeHull( std::vector<StuntDouble*> bodydoubles ); |
72 | ||
73 | < | #ifdef IS_MPI |
74 | < | int* NstoProc_; |
106 | < | int* displs_; |
107 | < | int Nsglobal_; |
108 | < | int nproc_; |
109 | < | int myrank_; |
110 | < | struct surfacePt_{ |
111 | < | double x,y,z; |
112 | < | }; |
73 | > | /* Total area of Hull*/ |
74 | > | RealType getArea(){return area_;} |
75 | ||
76 | < | MPI::Datatype surfacePtType; |
77 | < | std::vector<surfacePt_> surfacePtsLocal_; |
116 | < | std::vector<surfacePt_> surfacePtsGlobal_; |
117 | < | #endif |
76 | > | /* Total Volume enclosed by Hull */ |
77 | > | RealType getVolume(){ return volume_; } |
78 | ||
79 | + | std::vector<Triangle> getMesh(){return Triangles_;} |
80 | + | void printHull(const std::string& geomFileName); |
81 | + | |
82 | + | protected: |
83 | + | RealType volume_; |
84 | + | RealType area_; |
85 | + | int dim_; |
86 | + | const std::string options_; |
87 | + | |
88 | + | private: |
89 | + | std::vector<Triangle> Triangles_; |
90 | }; | |
91 | } | |
121 | – | |
92 | #endif /*MATH_CONVEXHULL_HPP_*/ |
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