source: src/boundary.hpp@ 51695c

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Last change on this file since 51695c was 450d63, checked in by Frederik Heber <heber@…>, 16 years ago

VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and the file is stored there and not in Tesselation::Tesselation().

+ BUGFIX: As we shift the molecule to the center of gravity for the "projection onto axis planes" method to work, we forgot about shifting it back before storing nodes and triangles in the tecplot file. Now, we store the data to file in VolumeOfConvexEnvelope(), where the molecule has been shifted back already.
+ VolumeOfConvexEnvelope() now gets an additional parameter with the tecplot ofstream, so that the name of the tecplot file may be chosen on the command line (with checks whether the argument was given or not)
  • Property mode set to 100644
File size: 2.5 KB
Line 
1#ifndef BOUNDARY_HPP_
2#define BOUNDARY_HPP_
3
4class BoundaryPointSet;
5class BoundaryLineSet;
6class BoundaryTriangleSet;
7
8// include config.h
9#ifdef HAVE_CONFIG_H
10#include <config.h>
11#endif
12
13// STL headers
14#include <map>
15#include <set>
16#include <deque>
17
18#include <gsl/gsl_poly.h>
19
20#include "molecules.hpp"
21
22template <typename T> void SetEndpointsOrdered(T endpoints[2], T endpoint1, T endpoint2)
23{
24 if (endpoint1->Nr < endpoint2->Nr) {
25 endpoints[0] = endpoint1;
26 endpoints[1] = endpoint2;
27 } else {
28 endpoints[0] = endpoint2;
29 endpoints[1] = endpoint1;
30 }
31};
32
33class BoundaryPointSet {
34 public:
35 BoundaryPointSet();
36 BoundaryPointSet(atom *Walker);
37 ~BoundaryPointSet();
38
39 void AddLine(class BoundaryLineSet *line);
40
41 LineMap lines;
42 int LinesCount;
43 atom *node;
44 int Nr;
45};
46
47class BoundaryLineSet {
48 public:
49 BoundaryLineSet();
50 BoundaryLineSet(class BoundaryPointSet *Point[2], int number);
51 ~BoundaryLineSet();
52
53 void AddTriangle(class BoundaryTriangleSet *triangle);
54
55 class BoundaryPointSet *endpoints[2];
56 TriangleMap triangles;
57 int TrianglesCount;
58 int Nr;
59};
60
61class BoundaryTriangleSet {
62 public:
63 BoundaryTriangleSet();
64 BoundaryTriangleSet(class BoundaryLineSet *line[3], int number);
65 ~BoundaryTriangleSet();
66
67 void GetNormalVector(Vector &NormalVector);
68
69 class BoundaryPointSet *endpoints[3];
70 class BoundaryLineSet *lines[3];
71 int Nr;
72};
73
74class Tesselation {
75 public:
76
77 Tesselation();
78 ~Tesselation();
79
80 void TesselateOnBoundary(ofstream *out, config *configuration, molecule *mol);
81 void GuessStartingTriangle(ofstream *out);
82 void AddPoint(atom * Walker);
83
84 PointMap PointsOnBoundary;
85 LineMap LinesOnBoundary;
86 TriangleMap TrianglesOnBoundary;
87 class BoundaryPointSet *BPS[2];
88 class BoundaryLineSet *BLS[3];
89 class BoundaryTriangleSet *BTS;
90 int PointsOnBoundaryCount;
91 int LinesOnBoundaryCount;
92 int TrianglesOnBoundaryCount;
93};
94
95
96ostream & operator << (ostream &ost, BoundaryPointSet &a);
97ostream & operator << (ostream &ost, BoundaryLineSet &a);
98ostream & operator << (ostream &ost, BoundaryTriangleSet &a);
99
100
101double VolumeOfConvexEnvelope(ofstream *out, ofstream *tecplot, config *configuration, Boundaries *BoundaryPoints, molecule *mol);
102double * GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem);
103void PrepareClustersinWater(ofstream *out, config *configuration, molecule *mol, double ClusterVolume, double celldensity);
104
105
106#endif /*BOUNDARY_HPP_*/
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