source: src/Box.cpp@ 2ad482

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 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 2ad482 was 400170, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Merge branch 'StructureRefactoring' into Shapes

  • Property mode set to 100644
File size: 3.5 KB
Line 
1/*
2 * Box.cpp
3 *
4 * Created on: Jun 30, 2010
5 * Author: crueger
6 */
7
8//#include "Helpers/MemDebug.hpp"
9
10#include "Box.hpp"
11
12#include <cmath>
13
14#include "Matrix.hpp"
15#include "vector.hpp"
16#include "Shapes/BaseShapes.hpp"
17#include "Shapes/ShapeOps.hpp"
18
19#include "Helpers/Assert.hpp"
20
21Box::Box()
22{
23 M= new Matrix();
24 M->one();
25 Minv = new Matrix();
26 Minv->one();
27}
28
29Box::Box(const Box& src){
30 M=new Matrix(*src.M);
31 Minv = new Matrix(*src.Minv);
32}
33
34Box::~Box()
35{
36 delete M;
37 delete Minv;
38}
39
40const Matrix &Box::getM() const{
41 return *M;
42}
43const Matrix &Box::getMinv() const{
44 return *Minv;
45}
46
47void Box::setM(Matrix _M){
48 ASSERT(_M.determinant()!=0,"Matrix in Box construction was not invertible");
49 *M =_M;
50 *Minv = M->invert();
51}
52
53Vector Box::translateIn(const Vector &point) const{
54 return (*M) * point;
55}
56
57Vector Box::translateOut(const Vector &point) const{
58 return (*Minv) * point;
59}
60
61Vector Box::WrapPeriodically(const Vector &point) const{
62 Vector helper = translateOut(point);
63 for(int i=NDIM;i--;){
64 double intpart,fracpart;
65 fracpart = modf(helper.at(i),&intpart);
66 if(fracpart<0.)
67 fracpart+=1.;
68 helper.at(i)=fracpart;
69 }
70 return translateIn(helper);
71}
72
73bool Box::isInside(const Vector &point) const
74{
75 bool result = true;
76 Vector tester = (*Minv) * point;
77
78 for(int i=0;i<NDIM;i++)
79 result = result && ((tester[i] >= -MYEPSILON) && ((tester[i] - 1.) < MYEPSILON));
80
81 return result;
82}
83
84
85VECTORSET(std::list) Box::explode(const Vector &point,int n) const{
86 VECTORSET(std::list) res;
87
88 // translate the Vector into each of the 27 neighbourhoods
89
90 // first create all translation Vectors
91 // there are (n*2+1)^3 such vectors
92 int max_dim = (n*2+1);
93 int max_dim2 = max_dim*max_dim;
94 int max = max_dim2*max_dim;
95 // only one loop to avoid unneccessary jumps
96 for(int i = 0;i<max;++i){
97 // get all coordinates for this iteration
98 int n1 = (i%max_dim)-n;
99 int n2 = ((i/max_dim)%max_dim)-n;
100 int n3 = ((i/max_dim2))-n;
101 Vector translation = translateIn(Vector(n1,n2,n3));
102 res.push_back(translation);
103 }
104 // translate all the translation vector by the offset defined by point
105 res.translate(point);
106 return res;
107}
108
109VECTORSET(std::list) Box::explode(const Vector &point) const{
110 VECTORSET(std::list) res;
111
112 // translate the Vector into each of the 27 neighbourhoods
113
114 // first create all 27 translation Vectors
115 // these loops depend on fixed parameters and can easily be expanded
116 // by the compiler to allow code without jumps
117 for(int n1 = -1;n1<=1;++n1){
118 for(int n2 = -1;n2<=1;++n2){
119 for(int n3 = -1;n3<=1;++n3){
120 // get all coordinates for this iteration
121 Vector translation = translateIn(Vector(n1,n2,n3));
122 res.push_back(translation);
123 }
124 }
125 }
126 // translate all the translation vector by the offset defined by point
127 res.translate(point);
128 return res;
129}
130
131double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const{
132 VECTORSET(std::list) expansion = explode(point1);
133 double res = expansion.minDistSquared(point2);
134 return res;
135}
136
137double Box::periodicDistance(const Vector &point1,const Vector &point2) const{
138 double res;
139 res = sqrt(periodicDistanceSquared(point1,point2));
140 return res;
141}
142
143Shape Box::getShape() const{
144 return transform(Cuboid(Vector(0,0,0),Vector(1,1,1)),(*M));
145
146}
147
148Box &Box::operator=(const Box &src){
149 if(&src!=this){
150 delete M;
151 delete Minv;
152 M = new Matrix(*src.M);
153 Minv = new Matrix(*src.Minv);
154 }
155 return *this;
156}
157
158Box &Box::operator=(const Matrix &mat){
159 setM(mat);
160 return *this;
161}
Note: See TracBrowser for help on using the repository browser.