Changeset d51975 for src

Timestamp:

Jun 1, 2010, 9:36:22 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:

009607e

Parents:

e0aee2b

Message:

Small changes to FindConvexBorder().

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

File:

• src/boundary.cpp (modified) (2 diffs)

src/boundary.cpp

@@ -357 +357 @@
 
   // 4. Store triangles in tecplot file
-  if (filename != NULL) {
-    if (DoTecplotOutput) {
-      string OutputName(filename);
-      OutputName.append("_intermed");
-      OutputName.append(TecplotSuffix);
-      ofstream *tecplot = new ofstream(OutputName.c_str());
-      WriteTecplotFile(tecplot, TesselStruct, mol, 0);
-      tecplot->close();
-      delete(tecplot);
-    }
-    if (DoRaster3DOutput) {
-      string OutputName(filename);
-      OutputName.append("_intermed");
-      OutputName.append(Raster3DSuffix);
-      ofstream *rasterplot = new ofstream(OutputName.c_str());
-      WriteRaster3dFile(rasterplot, TesselStruct, mol);
-      rasterplot->close();
-      delete(rasterplot);
-    }
-  }
+  StoreTrianglesinFile(mol, TesselStruct, filename, "_intermed");
 
   // 3d. check all baselines whether the peaks of the two adjacent triangles with respect to center of baseline are convex, if not, make the baseline between the two peaks and baseline endpoints become the new peaks
@@ -407 +388 @@
 
   // 4. Store triangles in tecplot file
-  if (filename != NULL) {
-    if (DoTecplotOutput) {
-      string OutputName(filename);
-      OutputName.append(TecplotSuffix);
-      ofstream *tecplot = new ofstream(OutputName.c_str());
-      WriteTecplotFile(tecplot, TesselStruct, mol, 0);
-      tecplot->close();
-      delete(tecplot);
-    }
-    if (DoRaster3DOutput) {
-      string OutputName(filename);
-      OutputName.append(Raster3DSuffix);
-      ofstream *rasterplot = new ofstream(OutputName.c_str());
-      WriteRaster3dFile(rasterplot, TesselStruct, mol);
-      rasterplot->close();
-      delete(rasterplot);
-    }
-  }
-
+  StoreTrianglesinFile(mol, TesselStruct, filename, "");
 
   // free reference lists