Changeset 84c494 for src/config.cpp

Timestamp:

Jun 30, 2010, 1:55:42 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, 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

Children:

4907a3

Parents:

9df5c6

Message:

Made the world store the cell_size within a Box object.

File:

• src/config.cpp (modified) (7 diffs)

src/config.cpp

@@ -26 +26 @@
 #include "ThermoStatContainer.hpp"
 #include "World.hpp"
+#include "Matrix.hpp"
+#include "Box.hpp"
 
 /************************************* Functions for class config ***************************/
@@ -679 +681 @@
   // Unit cell and magnetic field
   ParseForParameter(verbose,FileBuffer, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
-  double * const cell_size = World::getInstance().getDomain();
+  double * cell_size = new double[6];
   cell_size[0] = BoxLength[0];
   cell_size[1] = BoxLength[3];
@@ -686 +688 @@
   cell_size[4] = BoxLength[7];
   cell_size[5] = BoxLength[8];
+  World::getInstance().setDomain(cell_size);
+  delete cell_size;
   //if (1) fprintf(stderr,"\n");
 
@@ -883 +887 @@
 
   ParseForParameter(verbose,file, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
-  double * const cell_size = World::getInstance().getDomain();
+  double * cell_size = new double[6];
   cell_size[0] = BoxLength[0];
   cell_size[1] = BoxLength[3];
@@ -890 +894 @@
   cell_size[4] = BoxLength[7];
   cell_size[5] = BoxLength[8];
+  World::getInstance().setDomain(cell_size);
+  delete[] cell_size;
   if (1) fprintf(stderr,"\n");
   config::DoPerturbation = 0;
@@ -1027 +1033 @@
   // bring MaxTypes up to date
   mol->CountElements();
-  const double * const cell_size = World::getInstance().getDomain();
+  const Matrix &domain = World::getInstance().getDomain().getM();
   ofstream * const output = new ofstream(filename, ios::out);
   if (output != NULL) {
@@ -1098 +1104 @@
     *output << endl;
     *output << "BoxLength\t\t\t# (Length of a unit cell)" << endl;
-    *output << cell_size[0] << "\t" << endl;
-    *output << cell_size[1] << "\t" << cell_size[2] << "\t" << endl;
-    *output << cell_size[3] << "\t" << cell_size[4] << "\t" << cell_size[5] << "\t" << endl;
+    *output << domain.at(0,0) << "\t" << endl;
+    *output << domain.at(1,0) << "\t" << domain.at(1,1) << "\t" << endl;
+    *output << domain.at(2,0) << "\t" << domain.at(2,1) << "\t" << domain.at(2,2) << "\t" << endl;
     // FIXME
     *output << endl;