Changeset 477bb2 for src/moleculelist.cpp

Timestamp:

Jan 2, 2010, 3:49:40 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

6b932c7

Parents:

096214

Message:

Moved several Methods from Menu to MoleculeListClass

File:

• src/moleculelist.cpp (modified) (2 diffs)

src/moleculelist.cpp

@@ -838 +838 @@
 }
 
+/***********
+ * Methods Moved here from the menus
+ */
 
 void MoleculeListClass::flipChosen() {
@@ -847 +850 @@
       (*ListRunner)->ActiveFlag = !(*ListRunner)->ActiveFlag;
 }
+
+void MoleculeListClass::createNewMolecule(periodentafel *periode) {
+  molecule *mol = NULL;
+  mol = new molecule(periode);
+  insert(mol);
+};
+
+void MoleculeListClass::loadFromXYZ(periodentafel *periode){
+  molecule *mol = NULL;
+  Vector center;
+  char filename[MAXSTRINGSIZE];
+  Log() << Verbose(0) << "Format should be XYZ with: ShorthandOfElement\tX\tY\tZ" << endl;
+  mol = new molecule(periode);
+  do {
+    Log() << Verbose(0) << "Enter file name: ";
+    cin >> filename;
+  } while (!mol->AddXYZFile(filename));
+  mol->SetNameFromFilename(filename);
+  // center at set box dimensions
+  mol->CenterEdge(&center);
+  mol->cell_size[0] = center.x[0];
+  mol->cell_size[1] = 0;
+  mol->cell_size[2] = center.x[1];
+  mol->cell_size[3] = 0;
+  mol->cell_size[4] = 0;
+  mol->cell_size[5] = center.x[2];
+  insert(mol);
+}
+
+void MoleculeListClass::changeName(){
+  char filename[MAXSTRINGSIZE];
+  molecule *mol = NULL;
+  int nr;
+  do {
+    Log() << Verbose(0) << "Enter index of molecule: ";
+    cin >> nr;
+    mol = ReturnIndex(nr);
+  } while (mol == NULL);
+  Log() << Verbose(0) << "Enter name: ";
+  cin >> filename;
+  strcpy(mol->name, filename);
+}
+
+void MoleculeListClass::setMoleculeFilename() {
+  char filename[MAXSTRINGSIZE];
+  int nr;
+  molecule *mol = NULL;
+  do {
+    Log() << Verbose(0) << "Enter index of molecule: ";
+    cin >> nr;
+    mol = ReturnIndex(nr);
+  } while (mol == NULL);
+  Log() << Verbose(0) << "Enter name: ";
+  cin >> filename;
+  mol->SetNameFromFilename(filename);
+}
+
+void MoleculeListClass::parseXYZIntoMolecule(){
+  char filename[MAXSTRINGSIZE];
+  int nr;
+  molecule *mol = NULL;
+  mol = NULL;
+  do {
+   Log() << Verbose(0) << "Enter index of molecule: ";
+   cin >> nr;
+   mol = ReturnIndex(nr);
+  } while (mol == NULL);
+  Log() << Verbose(0) << "Format should be XYZ with: ShorthandOfElement\tX\tY\tZ" << endl;
+  do {
+   Log() << Verbose(0) << "Enter file name: ";
+   cin >> filename;
+  } while (!mol->AddXYZFile(filename));
+  mol->SetNameFromFilename(filename);
+};
+
+void MoleculeListClass::eraseMolecule(){
+  int nr;
+  molecule *mol = NULL;
+  Log() << Verbose(0) << "Enter index of molecule: ";
+  cin >> nr;
+  for(MoleculeList::iterator ListRunner = ListOfMolecules.begin(); ListRunner != ListOfMolecules.end(); ListRunner++)
+    if (nr == (*ListRunner)->IndexNr) {
+      mol = *ListRunner;
+      ListOfMolecules.erase(ListRunner);
+      delete(mol);
+      break;
+    }
+};