Changeset 989bf6

Timestamp:

Jul 9, 2009, 11:01:08 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, 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:

e72001

Parents:

1c6081

git-author:

Frederik Heber <heber@…> (07/09/09 10:59:00)

git-committer:

Frederik Heber <heber@…> (07/09/09 11:01:08)

Message:

Changed the unsatisfactory PathToDatabases construct, removing warning deprecated conversion from string constant to char *

• new variable config::databasepath (initialized in config constructor, released in destructor)
• Store.../LoadPeriodentafel() now have to receive const char *
• PathToDatabases is removed, instead LocalPath is copied into config::databasepath

Location:

src

Files:

• builder.cpp (modified) (7 diffs)
• config.cpp (modified) (2 diffs)
• molecules.hpp (modified) (1 diff)
• periodentafel.cpp (modified) (3 diffs)
• periodentafel.hpp (modified) (1 diff)

src/builder.cpp

@@ -1208 +1208 @@
  * \return exit code (0 - successful, all else - something's wrong)
  */
-static int ParseCommandLineOptions(int argc, char **argv, MoleculeListClass *&molecules, periodentafel *&periode, config& configuration, char *&ConfigFileName, char *&PathToDatabases)
+static int ParseCommandLineOptions(int argc, char **argv, MoleculeListClass *&molecules, periodentafel *&periode, config& configuration, char *&ConfigFileName)
 {
         Vector x,y,z,n; // coordinates for absolute point in cell volume
@@ -1223 +1223 @@
         clock_t start,end;
         int argptr;
-        PathToDatabases = LocalPath;
+  strncpy(configuration.databasepath, LocalPath, MAXSTRINGSIZE-1);
 
         // simply create a new molecule, wherein the config file is loaded and the manipulation takes place
@@ -1285 +1285 @@
                                                 } else {
                                                         cout << "Using " << argv[argptr] << " as elements database." << endl;
-                                                        PathToDatabases = argv[argptr];
+                                                        strncpy (configuration.databasepath, argv[argptr], MAXSTRINGSIZE-1);
                                                         argptr+=1;
                                                 }
@@ -1302 +1302 @@
 
                 // 2. Parse the element database
-                if (periode->LoadPeriodentafel(PathToDatabases)) {
+                if (periode->LoadPeriodentafel(configuration.databasepath)) {
                         cout << Verbose(0) << "Element list loaded successfully." << endl;
                         //periode->Output((ofstream *)&cout);
@@ -1771 +1771 @@
                 }
         } else {        // no arguments, hence scan the elements db
-                if (periode->LoadPeriodentafel(PathToDatabases))
+                if (periode->LoadPeriodentafel(configuration.databasepath))
                         cout << Verbose(0) << "Element list loaded successfully." << endl;
                 else
@@ -1794 +1794 @@
         string line;
         char *ConfigFileName = NULL;
-        char *ElementsFileName = NULL;
         int j, count;
 
         // =========================== PARSE COMMAND LINE OPTIONS ====================================
-        j = ParseCommandLineOptions(argc, argv, molecules, periode, configuration, ConfigFileName, ElementsFileName);
+        j = ParseCommandLineOptions(argc, argv, molecules, periode, configuration, ConfigFileName);
         if (j == 1) return 0; // just for -v and -h options
         if (j) return j;        // something went wrong
@@ -1889 +1888 @@
 
         // save element data base
-        if (periode->StorePeriodentafel(ElementsFileName)) //ElementsFileName
+        if (periode->StorePeriodentafel(configuration.databasepath)) //ElementsFileName
                 cout << Verbose(0) << "Saving of elements.db successful." << endl;
         else

src/config.cpp

@@ -14 +14 @@
 {
         mainname = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
-        defaultpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
-        pseudopotpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
-        configpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
-        configname = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
+        defaultpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: defaultpath");
+        pseudopotpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: pseudopotpath");
+  databasepath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: databasepath");
+        configpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: configpath");
+        configname = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: configname");
         strcpy(mainname,"pcp");
         strcpy(defaultpath,"not specified");
@@ -93 +94 @@
         Free((void **)&defaultpath, "config::~config: *defaultpath");
         Free((void **)&pseudopotpath, "config::~config: *pseudopotpath");
+  Free((void **)&databasepath, "config::~config: *databasepath");
         Free((void **)&configpath, "config::~config: *configpath");
         Free((void **)&configname, "config::~config: *configname");

src/molecules.hpp

@@ -410 +410 @@
                 string basis;
 
-                private:
+    char *databasepath;
+
+        private:
                 char *mainname;
                 char *defaultpath;

src/periodentafel.cpp

@@ -92 +92 @@
  * \return pointer to element
  */
-element * periodentafel::FindElement(char *shorthand) const
+element * periodentafel::FindElement(const char *shorthand) const
 {
         element *walker =       periodentafel::start;
@@ -162 +162 @@
  * \param *path to to standard file names
  */
-bool periodentafel::LoadPeriodentafel(char *path)
+bool periodentafel::LoadPeriodentafel(const char *path)
 {
         ifstream infile;
@@ -301 +301 @@
 /** Stores element list to file.
  */
-bool periodentafel::StorePeriodentafel(char *path) const
+bool periodentafel::StorePeriodentafel(const char *path) const
 {
         bool result = true;

src/periodentafel.hpp

@@ -66 +66 @@
         bool CleanupPeriodtable();
         element * FindElement(int Z);
-        element * FindElement(char *shorthand) const;
+        element * FindElement(const char *shorthand) const;
         element * AskElement();
         bool Output(ofstream *output) const;
         bool Checkout(ofstream *output, const int *checkliste) const;
-        bool LoadPeriodentafel(char *path = NULL);
-        bool StorePeriodentafel(char *path = NULL) const;
+        bool LoadPeriodentafel(const char *path);
+        bool StorePeriodentafel(const char *path) const;
 
         private: