Changeset e71325 for src

Timestamp:

Dec 14, 2012, 5:39:41 PM (12 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:

d1ba0d

Parents:

17c03f

git-author:

Frederik Heber <heber@…> (09/28/12 08:52:15)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:39:41)

Message:

FIX: All functions in Fragmentation and related now use const string reference for path/prefix.

• they need nothing more anyway.

Location:

src/Fragmentation

Files:

• AdaptivityMap.cpp (modified) (1 diff)
• AdaptivityMap.hpp (modified) (1 diff)
• Fragmentation.cpp (modified) (4 diffs)
• Fragmentation.hpp (modified) (2 diffs)
• Graph.cpp (modified) (2 diffs)
• Graph.hpp (modified) (1 diff)

src/Fragmentation/AdaptivityMap.cpp

@@ -100 +100 @@
  * \param &path path to ENERGYPERFRAGMENT file (may be NULL if Order is non-negative)
  */
-void AdaptivityMap::ScanAdaptiveFileIntoMap(std::string &path)
+void AdaptivityMap::ScanAdaptiveFileIntoMap(const std::string &path)
 {
   int No = 0, FragOrder = 0;

src/Fragmentation/AdaptivityMap.hpp

@@ -31 +31 @@
 
   void InsertIntoAdaptiveCriteriaList(int FragOrder, int No, double Value);
-  void ScanAdaptiveFileIntoMap(std::string &path);
+  void ScanAdaptiveFileIntoMap(const std::string &path);
   void ReMapAdaptiveCriteriaListToValue(molecule *mol);
   int CountLinesinFile(std::ifstream &InputFile) const;

src/Fragmentation/Fragmentation.cpp

@@ -97 +97 @@
  * \return 1 - continue, 2 - stop (no fragmentation occured)
  */
-int Fragmentation::FragmentMolecule(const std::vector<atomId_t> &atomids, int Order, std::string prefix, DepthFirstSearchAnalysis &DFS)
+int Fragmentation::FragmentMolecule(
+    const std::vector<atomId_t> &atomids,
+    int Order,
+    const std::string &prefix,
+    DepthFirstSearchAnalysis &DFS)
 {
   std::fstream File;
@@ -334 +338 @@
  * \return true - needs further fragmentation, false - does not need fragmentation
  */
-bool Fragmentation::CheckOrderAtSite(AtomMask_t &AtomMask, const Graph &GlobalKeySetList, int Order, std::string path, bool LoopDoneAlready)
+bool Fragmentation::CheckOrderAtSite(AtomMask_t &AtomMask, const Graph &GlobalKeySetList, int Order, const std::string &path, bool LoopDoneAlready)
 {
   bool status = false;
@@ -391 +395 @@
  * \return true - file writable, false - not writable
  */
-bool Fragmentation::StoreOrderAtSiteFile(std::string &path)
+bool Fragmentation::StoreOrderAtSiteFile(const std::string &path)
 {
   string line;
@@ -418 +422 @@
  * \sa ParseKeySetFile() and CheckAdjacencyFileAgainstMolecule() as this is meant to be used in conjunction with the two
  */
-bool Fragmentation::ParseOrderAtSiteFromFile(const std::vector<atomId_t> &atomids, std::string &path)
+bool Fragmentation::ParseOrderAtSiteFromFile(const std::vector<atomId_t> &atomids, const std::string &path)
 {
   Info FunctionInfo(__func__);

src/Fragmentation/Fragmentation.hpp

@@ -37 +37 @@
   ~Fragmentation();
 
-  int FragmentMolecule(const std::vector<atomId_t> &atomids, int Order, std::string prefix, DepthFirstSearchAnalysis &DFS);
+  int FragmentMolecule(const std::vector<atomId_t> &atomids, int Order, const std::string &prefix, DepthFirstSearchAnalysis &DFS);
 
   const Graph& getGraph() const {
@@ -49 +49 @@
 
   // order at site
-  bool CheckOrderAtSite(AtomMask_t &AtomMask, const Graph &GlobalKeySetList, int Order, std::string path, bool LoopDoneAlready);
-  bool StoreOrderAtSiteFile(std::string &path);
-  bool ParseOrderAtSiteFromFile(const std::vector<atomId_t> &atomids, std::string &path);
+  bool CheckOrderAtSite(AtomMask_t &AtomMask, const Graph &GlobalKeySetList, int Order, const std::string &path, bool LoopDoneAlready);
+  bool StoreOrderAtSiteFile(const std::string &path);
+  bool ParseOrderAtSiteFromFile(const std::vector<atomId_t> &atomids, const std::string &path);
 
   // storing fragments

src/Fragmentation/Graph.cpp

@@ -88 +88 @@
  * \return true - parsing successfully, false - failure on parsing (FragmentList will be NULL)
  */
-bool Graph::ParseKeySetFile(std::string &path)
+bool Graph::ParseKeySetFile(const std::string &path)
 {
   bool status = true;
@@ -132 +132 @@
  * \return true - file written successfully, false - writing failed
  */
-bool Graph::StoreKeySetFile(std::string &path) const
+bool Graph::StoreKeySetFile(const std::string &path) const
 {
   bool status =  true;

src/Fragmentation/Graph.hpp

@@ -32 +32 @@
   void InsertGraph(const Graph &graph, int &counter);
 
-  bool ParseKeySetFile(std::string &path);
-  bool StoreKeySetFile(std::string &path) const;
+  bool ParseKeySetFile(const std::string &path);
+  bool StoreKeySetFile(const std::string &path) const;
   bool ParseTEFactorsFile(char *path);
   bool StoreTEFactorsFile(char *path) const;