Changeset b34306 for src/config.cpp

Timestamp:

Mar 3, 2010, 10:13:19 AM (16 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, 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:

70378e, a837d0, fd179f

Parents:

c5805a

Message:

singleton class World introduced, contains only cell_size from class molecule.

• class World is actually code from Till Crueger from his branch StructureRefactoring.
• has been introduced here in minimalistic form to allow molecule::cell_size to be outsourced to World::cell_size
• access to cell_size can be obtained from anyhwere by invoking World::get()->cell_size
• INFO: cell_size was placed in class molecule for the fragmentation procedure where the cell_size had to be individually adapted to each fragment.

• all appearances have been changed accordingly. Where appropriate we have employed a const pointer onto cell_size.

Signed-off-by: Frederik Heber <heber@…>

File:

• src/config.cpp (modified) (6 diffs)

src/config.cpp

@@ -19 +19 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
+#include "World.hpp"
 
 /******************************** Functions for class ConfigFileBuffer **********************/
@@ -499 +500 @@
 //        case 'j': // BoxLength
 //          Log() << Verbose(0) << "enter lower triadiagonalo form of basis matrix" << endl << endl;
+//          double * const cell_size = World::get()->cell_size;
 //          for (int i=0;i<6;i++) {
 //            Log() << Verbose(0) << "Cell size" << i << ": ";
-//            cin >> mol->cell_size[i];
+//            cin >> cell_size[i];
 //          }
 //          break;
@@ -965 +967 @@
   // Unit cell and magnetic field
   ParseForParameter(verbose,FileBuffer, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
-  mol->cell_size[0] = BoxLength[0];
-  mol->cell_size[1] = BoxLength[3];
-  mol->cell_size[2] = BoxLength[4];
-  mol->cell_size[3] = BoxLength[6];
-  mol->cell_size[4] = BoxLength[7];
-  mol->cell_size[5] = BoxLength[8];
+  double * const cell_size = World::get()->cell_size;
+  cell_size[0] = BoxLength[0];
+  cell_size[1] = BoxLength[3];
+  cell_size[2] = BoxLength[4];
+  cell_size[3] = BoxLength[6];
+  cell_size[4] = BoxLength[7];
+  cell_size[5] = BoxLength[8];
   //if (1) fprintf(stderr,"\n");
 
@@ -1169 +1172 @@
 
   ParseForParameter(verbose,file, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
-  mol->cell_size[0] = BoxLength[0];
-  mol->cell_size[1] = BoxLength[3];
-  mol->cell_size[2] = BoxLength[4];
-  mol->cell_size[3] = BoxLength[6];
-  mol->cell_size[4] = BoxLength[7];
-  mol->cell_size[5] = BoxLength[8];
+  double * const cell_size = World::get()->cell_size;
+  cell_size[0] = BoxLength[0];
+  cell_size[1] = BoxLength[3];
+  cell_size[2] = BoxLength[4];
+  cell_size[3] = BoxLength[6];
+  cell_size[4] = BoxLength[7];
+  cell_size[5] = BoxLength[8];
   if (1) fprintf(stderr,"\n");
   config::DoPerturbation = 0;
@@ -1312 +1316 @@
   // bring MaxTypes up to date
   mol->CountElements();
+  const double * const cell_size = World::get()->cell_size;
   ofstream * const output = new ofstream(filename, ios::out);
   if (output != NULL) {
@@ -1382 +1387 @@
     *output << endl;
     *output << "BoxLength\t\t\t# (Length of a unit cell)" << endl;
-    *output << mol->cell_size[0] << "\t" << endl;
-    *output << mol->cell_size[1] << "\t" << mol->cell_size[2] << "\t" << endl;
-    *output << mol->cell_size[3] << "\t" << mol->cell_size[4] << "\t" << mol->cell_size[5] << "\t" << 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;
     // FIXME
     *output << endl;