Changeset 3dcb1f

Timestamp:

Jun 30, 2010, 3:16:10 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

Branches:

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

Children:

f429d7

Parents:

6e00dd

git-author:

Tillmann Crueger <crueger@…> (06/30/10 14:45:38)

git-committer:

Tillmann Crueger <crueger@…> (06/30/10 15:16:10)

Message:

Added two functions to Box class to translate Vectors from Box-Space to normal space

Location:

src

Files:

• Actions/WorldAction/ChangeBoxAction.cpp (modified) (1 diff)
• Actions/WorldAction/ScaleBoxAction.cpp (modified) (1 diff)
• Box.cpp (modified) (2 diffs)
• Box.hpp (modified) (2 diffs)
• unittests/LineUnittest.cpp (modified) (1 diff)
• unittests/PlaneUnittest.cpp (modified) (1 diff)
• unittests/linearsystemofequationsunittest.cpp (modified) (1 diff)
• vector.hpp (modified) (1 diff)
• vector_ops.cpp (modified) (1 diff)

src/Actions/WorldAction/ChangeBoxAction.cpp

@@ -13 +13 @@
 #include "World.hpp"
 #include "Box.hpp"
+#include "Matrix.hpp"
 
 #include <iostream>

src/Actions/WorldAction/ScaleBoxAction.cpp

@@ -15 +15 @@
 #include "World.hpp"
 #include "Box.hpp"
+#include "Matrix.hpp"
 
 #include <iostream>

src/Box.cpp

@@ -11 +11 @@
 
 #include "Matrix.hpp"
+#include "vector.hpp"
 
 #include "Helpers/Assert.hpp"
@@ -48 +49 @@
 }
 
+Vector Box::translateIn(const Vector &point){
+  return (*M) * point;
+}
+
+Vector Box::translateOut(const Vector &point){
+  return (*Minv) * point;
+}
+
 Box &Box::operator=(const Box &src){
   if(&src!=this){

src/Box.hpp

@@ -9 +9 @@
 #define BOX_HPP_
 
-#include "Matrix.hpp"
+class Matrix;
+class Vector;
 
 class Box
@@ -25 +26 @@
   Box &operator=(const Matrix&);
 
+  Vector translateIn(const Vector &point);
+  Vector translateOut(const Vector &point);
+
 private:
   Matrix *M;    //!< Defines the layout of the box

src/unittests/LineUnittest.cpp

@@ -17 +17 @@
 
 #include <iostream>
+#include <cmath>
 
 using namespace std;

src/unittests/PlaneUnittest.cpp

@@ -11 +11 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+#include <cmath>
 
 #ifdef HAVE_TESTRUNNER

src/unittests/linearsystemofequationsunittest.cpp

@@ -12 +12 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+#include <cmath>
 
 #include "linearsystemofequationsunittest.hpp"

src/vector.hpp

@@ -13 +13 @@
 #include <iostream>
 #include <gsl/gsl_vector.h>
-#include <gsl/gsl_multimin.h>
 
 #include <memory>

src/vector_ops.cpp

@@ -23 +23 @@
 #include <gsl/gsl_permutation.h>
 #include <gsl/gsl_vector.h>
+#include <gsl/gsl_multimin.h>
 
 /**