Changeset 4e855e for src/bondgraph.cpp

Timestamp:

Feb 4, 2011, 6:56:38 PM (14 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:

febef3

Parents:

fd3788

git-author:

Frederik Heber <heber@…> (02/04/11 18:54:12)

git-committer:

Frederik Heber <heber@…> (02/04/11 18:56:38)

Message:

BondGraph::LoadBondLengthTable() now accepts istream instead of const char *.

• This has been quite a lot of work because the matrix parsing is involved.
• Hence, the fix is not really clean, this should get fixed as soon as we deal with the BondGraph implementation.
• This fixes ticket #130.

File:

• src/bondgraph.cpp (modified) (3 diffs)

src/bondgraph.cpp

@@ -57 +57 @@
  * Allocates \a MatrixContainer for BondGraph::BondLengthMatrix, using MatrixContainer::ParseMatrix(),
  * but only if parsing is successful. Otherwise variable is left as NULL.
- * \param *out output stream for debugging
- * \param filename file with bond lengths to parse
+ * \param &input input stream to parse table from
  * \return true - success in parsing file, false - failed to parse the file
  */
-bool BondGraph::LoadBondLengthTable(const string &filename)
+bool BondGraph::LoadBondLengthTable(std::istream &input)
 {
   Info FunctionInfo(__func__);
@@ -75 +74 @@
 
   // parse in matrix
-  if ((status = TempContainer->ParseMatrix(filename.c_str(), 0, 1, 0))) {
+  if ((input.good()) && (status = TempContainer->ParseMatrix(input, 0, 1, 0))) {
     DoLog(1) && (Log() << Verbose(1) << "Parsing bond length matrix successful." << endl);
   } else {
     DoeLog(1) && (eLog()<< Verbose(1) << "Parsing bond length matrix failed." << endl);
+    status = false;
   }
 
@@ -129 +129 @@
 double BondGraph::GetBondLength(int firstZ, int secondZ)
 {
-  if (BondLengthMatrix == NULL)
+  std::cout << "Request for length between " << firstZ << " and " << secondZ << ": ";
+  if (BondLengthMatrix == NULL) {
+    std::cout << "-1." << std::endl;
     return( -1. );
-  else
+  } else {
+    std::cout << BondLengthMatrix->Matrix[0][firstZ][secondZ] << std::endl;
     return (BondLengthMatrix->Matrix[0][firstZ][secondZ]);
+  }
 };