source: src/Shapes/ShapeOps.cpp@ 0b2ce9

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 0b2ce9 was 9c1c89, checked in by Frederik Heber <heber@…>, 15 years ago

FIX: all ...:getHomogeneousPointsOnSurface() now have size_t instead of int parameter.

  • Property mode set to 100644
File size: 4.1 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * ShapeOps.cpp
10 *
11 * Created on: Jun 18, 2010
12 * Author: crueger
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "Helpers/MemDebug.hpp"
21
22#include "Shapes/ShapeOps.hpp"
23#include "Shapes/ShapeOps_impl.hpp"
24
25#include "Helpers/Assert.hpp"
26
27/********************* Resize ********************/
28
29Resize_impl::Resize_impl(const Shape::impl_ptr &_arg,double _size) :
30 arg(_arg), size(_size)
31{
32 ASSERT(size>0,"Cannot resize a Shape to size zero or below");
33}
34
35Resize_impl::~Resize_impl(){}
36
37bool Resize_impl::isInside(const Vector& point){
38 return arg->isInside((1/size) * point);
39}
40
41std::vector<Vector> Resize_impl::getHomogeneousPointsOnSurface(const size_t N) const {
42 std::vector<Vector> PointsOnSurface = arg->getHomogeneousPointsOnSurface(N);
43 for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
44 *iter *= size;
45 }
46 return PointsOnSurface;
47}
48
49
50Shape resize(const Shape &arg,double size){
51 Shape::impl_ptr impl = Shape::impl_ptr(new Resize_impl(getShapeImpl(arg),size));
52 return Shape(impl);
53}
54
55/*************************** translate *******************/
56
57Translate_impl::Translate_impl(const Shape::impl_ptr &_arg, const Vector &_offset) :
58 arg(_arg),offset(_offset)
59{}
60
61Translate_impl::~Translate_impl(){}
62
63bool Translate_impl::isInside(const Vector& point){
64 return arg->isInside(point-offset);
65}
66
67std::vector<Vector> Translate_impl::getHomogeneousPointsOnSurface(const size_t N) const {
68 std::vector<Vector> PointsOnSurface = arg->getHomogeneousPointsOnSurface(N);
69 for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
70 *iter += offset;
71 }
72 return PointsOnSurface;
73}
74
75Shape translate(const Shape &arg, const Vector &offset){
76 Shape::impl_ptr impl = Shape::impl_ptr(new Translate_impl(getShapeImpl(arg),offset));
77 return Shape(impl);
78}
79
80/*********************** stretch ******************/
81
82Stretch_impl::Stretch_impl(const Shape::impl_ptr &_arg, const Vector &_factors) :
83 arg(_arg),factors(_factors)
84{
85 ASSERT(factors[0]>0,"cannot stretch a shape by a negative amount");
86 ASSERT(factors[1]>0,"cannot stretch a shape by a negative amount");
87 ASSERT(factors[2]>0,"cannot stretch a shape by a negative amount");
88 for(int i = NDIM;i--;){
89 reciFactors[i] = 1/factors[i];
90 }
91}
92
93Stretch_impl::~Stretch_impl(){}
94
95bool Stretch_impl::isInside(const Vector& point){
96 Vector helper=point;
97 helper.ScaleAll(reciFactors);
98 return arg->isInside(helper);
99}
100
101std::vector<Vector> Stretch_impl::getHomogeneousPointsOnSurface(const size_t N) const {
102 std::vector<Vector> PointsOnSurface = arg->getHomogeneousPointsOnSurface(N);
103 for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
104 (*iter).ScaleAll(reciFactors);
105 }
106 return PointsOnSurface;
107}
108
109Shape stretch(const Shape &arg, const Vector &factors){
110 Shape::impl_ptr impl = Shape::impl_ptr(new Stretch_impl(getShapeImpl(arg),factors));
111 return Shape(impl);
112}
113
114/************************* transform *****************/
115
116Transform_impl::Transform_impl(const Shape::impl_ptr &_arg, const Matrix &_transformation) :
117 arg(_arg),transformation(_transformation)
118{
119 transformationInv = transformation.invert();
120}
121
122Transform_impl::~Transform_impl(){}
123
124bool Transform_impl::isInside(const Vector& point){
125 return arg->isInside(transformationInv * point);
126}
127
128std::vector<Vector> Transform_impl::getHomogeneousPointsOnSurface(const size_t N) const {
129 std::vector<Vector> PointsOnSurface = arg->getHomogeneousPointsOnSurface(N);
130 for(std::vector<Vector>::iterator iter = PointsOnSurface.begin(); iter != PointsOnSurface.end(); ++iter) {
131 *iter = transformation * (*iter);
132 }
133 return PointsOnSurface;
134}
135
136Shape transform(const Shape &arg, const Matrix &transformation){
137 Shape::impl_ptr impl = Shape::impl_ptr(new Transform_impl(getShapeImpl(arg),transformation));
138 return Shape(impl);
139}
Note: See TracBrowser for help on using the repository browser.