source: src/boundary.hpp@ fcbfc8

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since fcbfc8 was ed060e, checked in by Frederik Heber <heber@…>, 17 years ago

moved all definitions from boundary.hpp to molecules.hpp, and renamed DistanceNrPair to DistancePair.
  • 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, 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_*/
Note: See TracBrowser for help on using the repository browser.