Changeset d09ff7 for src

Timestamp:

Oct 5, 2009, 10:09:51 PM (15 years ago)

Author:

Frederik Heber <heber@…>

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:

cee0b57

Parents:

e65246

Message:

new function Vector::WrapPeriodically() and Vector::(Inverse)MatrixMultiplication has const parameters now.

Location:

src

Files:

• vector.cpp (modified) (2 diffs)
• vector.hpp (modified) (2 diffs)

src/vector.cpp

@@ -661 +661 @@
 };
 
+/** Given a box by its matrix \a *M and its inverse *Minv the vector is made to point within that box.
+ * \param *M matrix of box
+ * \param *Minv inverse matrix
+ */
+void Vector::WrapPeriodically(const double *M, const double *Minv)
+{
+  MatrixMultiplication(Minv);
+  // truncate to [0,1] for each axis
+  for (int i=0;i<NDIM;i++) {
+    x[i] += 0.5;  // set to center of box
+    while (x[i] >= 1.)
+      x[i] -= 1.;
+    while (x[i] < 0.)
+      x[i] += 1.;
+  }
+  MatrixMultiplication(M);
+};
+
 /** Do a matrix multiplication.
  * \param *matrix NDIM_NDIM array
  */
-void Vector::MatrixMultiplication(double *M)
+void Vector::MatrixMultiplication(const double *M)
 {
   Vector C;
@@ -706 +724 @@
  * \param *matrix NDIM_NDIM array
  */
-void Vector::InverseMatrixMultiplication(double *A)
+void Vector::InverseMatrixMultiplication(const double *A)
 {
   Vector C;

src/vector.hpp

@@ -52 +52 @@
   void Scale(double *factor);
   void Scale(double factor);
-  void MatrixMultiplication(double *M);
+  void MatrixMultiplication(const double *M);
   double * InverseMatrix(double *A);
-  void InverseMatrixMultiplication(double *M);
+  void InverseMatrixMultiplication(const double *M);
   void KeepPeriodic(ofstream *out, double *matrix);
   void LinearCombinationOfVectors(const Vector *x1, const Vector *x2, const Vector *x3, double *factors);
@@ -69 +69 @@
   bool Output(ofstream *out) const;
   bool IsInParallelepiped(Vector offset, double *parallelepiped);
+  void WrapPeriodically(const double *M, const double *Minv);
 };