Changeset 37b5bb for src

Timestamp:

May 26, 2008, 1:28:28 PM (17 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:

4b4d65

Parents:

d7d29c

Message:

renamed ElementsFileName to PathToDatabases, -e now gives path to databases instead of elements d
b file

We rather now give the path and not elements db file as all the databases generally reside in the

same dir.

File:

• src/periodentafel.cpp (modified) (8 diffs)

src/periodentafel.cpp

@@ -148 +148 @@
     while (walker->next != end) {
       walker = walker->next;
-      if (checkliste[walker->Z]) {
+      if ((walker != NULL) && (walker->Z > 0) && (walker->Z < MAX_ELEMENTS) && (checkliste[walker->Z])) {
         walker->No = No;
         result = result && walker->Checkout(output, No++, checkliste[walker->Z]);      
@@ -160 +160 @@
 
 /** Loads element list from file.
- */
-bool periodentafel::LoadPeriodentafel(char *filename)
+ * \param *path to to standard file names
+ */
+bool periodentafel::LoadPeriodentafel(char *path)
 {
   ifstream infile;
@@ -168 +169 @@
   bool status = true;
   bool otherstatus = true;
+  char *filename = new char[MAXSTRINGSIZE];
   
   // fill elements DB
-  if (filename == NULL)
-    infile.open(STANDARDELEMENTSDB);
-  else
-    infile.open(filename);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncpy(filename, STANDARDELEMENTSDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     infile.getline(header1, MAXSTRINGSIZE);
@@ -198 +200 @@
       infile >> neues->VanDerWaalsRadius;
       //infile >> ws;
-      periodentafel::AddElement(neues);
       infile >> ws;
       cout << " " << neues->symbol;
       //neues->Output((ofstream *)&cout);
+      if ((neues->Z > 0) && (neues->Z < MAX_ELEMENTS))
+        periodentafel::AddElement(neues);
+      else {
+        cout << "Could not parse element: ";
+        neues->Output((ofstream *)&cout);
+      }
     }
     cout << endl;
@@ -210 +217 @@
 
   // fill valence DB per element
-  infile.open(STANDARDVALENCEDB);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncpy(filename, STANDARDVALENCEDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     while (!infile.eof()) {
@@ -225 +234 @@
 
   // fill valence DB per element
-  infile.open(STANDARDORBITALDB);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncpy(filename, STANDARDORBITALDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     while (!infile.eof()) {
@@ -240 +251 @@
   
   // fill H-BondDistance DB per element
-  infile.open(STANDARDHBONDDISTANCEDB);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncpy(filename, STANDARDHBONDDISTANCEDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     while (!infile.eof()) {
@@ -258 +271 @@
   
   // fill H-BondAngle DB per element
-  infile.open(STANDARDHBONDANGLEDB);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncpy(filename, STANDARDHBONDANGLEDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     while (!infile.eof()) {