Changeset cf959d

Timestamp:

Apr 27, 2008, 12:53:53 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:

73f80e

Parents:

dbe929

Message:

Load/StorePeriodentafel(): filename as parameter, if NULL default name in pwd is used

Filename is NULL by default or parsed on command line (new -e switch). It was necessary because of command line test (make check), as elements.db is not in the same dir. Also, opening of files is checked and a related status returned for both functions.

File:

• src/periodentafel.cpp (modified) (1 diff)

src/periodentafel.cpp

@@ -161 +161 @@
 /** Loads element list from file.
  */
-bool periodentafel::LoadPeriodentafel()
+bool periodentafel::LoadPeriodentafel(char *filename)
 {
   ifstream infile;
   double tmp;
   element *ptr;
+  bool status = true;
+  bool otherstatus = true;
   
   // fill elements DB
-  infile.open("elements.db");
-  infile.getline(header1, 255);
-  infile.getline(header2, 255); // skip first two header lines
-  while (!infile.eof()) {
-    element *neues = new element;
-    infile >> neues->name;
-    //infile >> ws;
-    infile >> neues->symbol;
-    //infile >> ws;
-    infile >> neues->period;
-    //infile >> ws;
-    infile >> neues->group;
-    //infile >> ws;
-    infile >> neues->block;
-    //infile >> ws;
-    infile >> neues->Z;
-    //infile >> ws;
-    infile >> neues->mass;
-    //infile >> ws;
-    infile >> neues->CovalentRadius;
-    //infile >> ws;
-    infile >> neues->VanDerWaalsRadius;
-    //infile >> ws;
-    periodentafel::AddElement(neues);
-    infile >> ws;
-    //neues->Output((ofstream *)&cout);
-  }
-  infile.close();
-  infile.clear();
+  if (filename == NULL)
+    infile.open("elements.db");
+  else
+    infile.open(filename);
+  if (infile != NULL) {
+    infile.getline(header1, 255);
+    infile.getline(header2, 255); // skip first two header lines
+    cout <<  "Parsed elements:";
+    while (!infile.eof()) {
+      element *neues = new element;
+      infile >> neues->name;
+      //infile >> ws;
+      infile >> neues->symbol;
+      //infile >> ws;
+      infile >> neues->period;
+      //infile >> ws;
+      infile >> neues->group;
+      //infile >> ws;
+      infile >> neues->block;
+      //infile >> ws;
+      infile >> neues->Z;
+      //infile >> ws;
+      infile >> neues->mass;
+      //infile >> ws;
+      infile >> neues->CovalentRadius;
+      //infile >> ws;
+      infile >> neues->VanDerWaalsRadius;
+      //infile >> ws;
+      periodentafel::AddElement(neues);
+      infile >> ws;
+      cout << " " << neues->symbol;
+      //neues->Output((ofstream *)&cout);
+    }
+    cout << endl;
+    infile.close();
+    infile.clear();
+  } else
+    status = false;
 
   // fill valence DB per element
   infile.open("valence.db");
-  while (!infile.eof()) {
-        infile >> tmp;
-        infile >> ws;
-        infile >> FindElement((int)tmp)->Valence;
-        infile >> ws;
-        //cout << Verbose(3) << "Element " << (int)tmp << " has " << find_element((int)tmp)->Valence << " valence electrons." << endl;
-  }
-  infile.close();
-  infile.clear();
+  if (infile != NULL) {
+    while (!infile.eof()) {
+        infile >> tmp;
+        infile >> ws;
+        infile >> FindElement((int)tmp)->Valence;
+        infile >> ws;
+        //cout << Verbose(3) << "Element " << (int)tmp << " has " << find_element((int)tmp)->Valence << " valence electrons." << endl;
+    }
+    infile.close();
+    infile.clear();
+  } else
+    otherstatus = false;
 
   // fill valence DB per element
   infile.open("orbitals.db");
-  while (!infile.eof()) {
-    infile >> tmp;
-    infile >> ws;
-    infile >> FindElement((int)tmp)->NoValenceOrbitals;
-    infile >> ws;
-    //cout << Verbose(3) << "Element " << (int)tmp << " has " << find_element((int)tmp)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
-  }
-  infile.close();
-  infile.clear();
+  if (infile != NULL) {
+    while (!infile.eof()) {
+      infile >> tmp;
+      infile >> ws;
+      infile >> FindElement((int)tmp)->NoValenceOrbitals;
+      infile >> ws;
+      //cout << Verbose(3) << "Element " << (int)tmp << " has " << find_element((int)tmp)->NoValenceOrbitals << " number of singly occupied valence orbitals." << endl;
+    }
+    infile.close();
+    infile.clear();
+  } else
+    otherstatus = false;
   
   // fill H-BondDistance DB per element
   infile.open("Hbonddistance.db");
-  while (!infile.eof()) {
-        infile >> tmp;
-    ptr = FindElement((int)tmp);
-        infile >> ws;
-    infile >> ptr->HBondDistance[0];
-    infile >> ptr->HBondDistance[1];
-    infile >> ptr->HBondDistance[2];
-        infile >> ws;
-    //cout << Verbose(3) << "Element " << (int)tmp << " has " << find_element((int)tmp)->HBondDistance[0] << " Angstrom typical distance to hydrogen." << endl;
-  }
-  infile.close();
-  infile.clear();
+  if (infile != NULL) {
+    while (!infile.eof()) {
+        infile >> tmp;
+      ptr = FindElement((int)tmp);
+        infile >> ws;
+      infile >> ptr->HBondDistance[0];
+      infile >> ptr->HBondDistance[1];
+      infile >> ptr->HBondDistance[2];
+        infile >> ws;
+      //cout << Verbose(3) << "Element " << (int)tmp << " has " << find_element((int)tmp)->HBondDistance[0] << " Angstrom typical distance to hydrogen." << endl;
+    }
+    infile.close();
+    infile.clear();
+  } else
+    otherstatus = false;
   
   // fill H-BondAngle DB per element
   infile.open("Hbondangle.db");
-  while (!infile.eof()) {
-    infile >> tmp;
-    ptr = FindElement((int)tmp);
-    infile >> ws;
-    infile >> ptr->HBondAngle[0];
-    infile >> ptr->HBondAngle[1];
-    infile >> ptr->HBondAngle[2];
-    infile >> ws;
-    //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondAngle[0] << ", " << FindElement((int)tmp)->HBondAngle[1] << ", " << FindElement((int)tmp)->HBondAngle[2] << " degrees bond angle for one, two, three connected hydrogens." << endl;
-  }
-  infile.close();
-  
-  return true;
+  if (infile != NULL) {
+    while (!infile.eof()) {
+      infile >> tmp;
+      ptr = FindElement((int)tmp);
+      infile >> ws;
+      infile >> ptr->HBondAngle[0];
+      infile >> ptr->HBondAngle[1];
+      infile >> ptr->HBondAngle[2];
+      infile >> ws;
+      //cout << Verbose(3) << "Element " << (int)tmp << " has " << FindElement((int)tmp)->HBondAngle[0] << ", " << FindElement((int)tmp)->HBondAngle[1] << ", " << FindElement((int)tmp)->HBondAngle[2] << " degrees bond angle for one, two, three connected hydrogens." << endl;
+    }
+    infile.close();
+  } else
+    otherstatus = false;
+  
+  return status;
 };
 
 /** Stores element list to file.
  */
-bool periodentafel::StorePeriodentafel() const
+bool periodentafel::StorePeriodentafel(char *filename) const
 {
   bool result = true;
-  ofstream f("elements.db");
-  f << header1 << endl;
-  f << header2 << endl;
-  element *walker = periodentafel::start;
-  while (walker->next != periodentafel::end) {
-    walker = walker->next;
-    result = result && walker->Output(&f);
-  }
-  f.close();
+  ofstream f;
+  
+  if (filename == NULL)
+    f.open("elements.db");
+  else
+    f.open(filename);
+  if (f != NULL) {
+    f << header1 << endl;
+    f << header2 << endl;
+    element *walker = periodentafel::start;
+    while (walker->next != periodentafel::end) {
+      walker = walker->next;
+      result = result && walker->Output(&f);
+    }
+    f.close();
+  } else
+    result = false;
   return result;
 };