Changeset 97ebf8 for src/UIElements/CommandLineDialog.cpp

Timestamp:

May 15, 2010, 5:56:57 PM (15 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:

99fcaf, f941b1

Parents:

498c519

git-author:

Frederik Heber <heber@…> (05/14/10 20:14:27)

git-committer:

Frederik Heber <heber@…> (05/15/10 17:56:57)

Message:

Added all commands defined in ParseCommandLineOptions() as Actions.

• Actions are not yet used, except verbose, version and help.
• Files are present and included in Makefile.am
• not unit tests written so far
• no action has been tested so far (except for MapOfActions)
• structure introduced to to transition from ParseCommandLineOptions to actions.
• program name and config file are fixed arguments.

Signed-off-by: Frederik Heber <heber@…>

File:

• src/UIElements/CommandLineDialog.cpp (modified) (8 diffs)

src/UIElements/CommandLineDialog.cpp

@@ -10 +10 @@
 #include <iostream>
 
+#include <Descriptors/AtomDescriptor.hpp>
+#include <Descriptors/AtomIdDescriptor.hpp>
 #include <Descriptors/MoleculeDescriptor.hpp>
 #include <Descriptors/MoleculeIdDescriptor.hpp>
 #include "UIElements/CommandLineDialog.hpp"
 
+#include "element.hpp"
 #include "periodentafel.hpp"
-#include "atom.hpp"
 #include "CommandLineParser.hpp"
 #include "defs.hpp"
-#include "molecule.hpp"
 #include "log.hpp"
+#include "periodentafel.hpp"
 #include "verbose.hpp"
 #include "World.hpp"
 
+#include "atom.hpp"
+#include "element.hpp"
+#include "molecule.hpp"
+#include "vector.hpp"
+
 using namespace std;
 
@@ -43 +50 @@
 }
 
+void CommandLineDialog::queryBoolean(const char* title, bool* target, string _description){
+  registerQuery(new BooleanCommandLineQuery(title,target, _description));
+}
+
 void CommandLineDialog::queryDouble(const char* title, double* target, string _description){
   registerQuery(new DoubleCommandLineQuery(title,target, _description));
@@ -51 +62 @@
 }
 
-void CommandLineDialog::queryMolecule(const char* title, molecule **target, MoleculeListClass *molecules, string _description) {
-  registerQuery(new MoleculeCommandLineQuery(title,target,molecules, _description));
+void CommandLineDialog::queryAtom(const char* title, atom **target, string _description) {
+  registerQuery(new AtomCommandLineQuery(title,target, _description));
+}
+
+void CommandLineDialog::queryMolecule(const char* title, molecule **target, string _description) {
+  registerQuery(new MoleculeCommandLineQuery(title,target, _description));
 }
 
 void CommandLineDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check, string _description) {
   registerQuery(new VectorCommandLineQuery(title,target,cellSize,check, _description));
+}
+
+void CommandLineDialog::queryBox(const char* title, double ** const cellSize, string _description) {
+  registerQuery(new BoxCommandLineQuery(title,cellSize,_description));
 }
 
@@ -90 +109 @@
 }
 
+CommandLineDialog::BooleanCommandLineQuery::BooleanCommandLineQuery(string title,bool *_target, string _description) :
+    Dialog::BooleanQuery(title,_target, _description)
+{}
+
+CommandLineDialog::BooleanCommandLineQuery::~BooleanCommandLineQuery() {}
+
+bool CommandLineDialog::BooleanCommandLineQuery::handle() {
+  bool badInput = false;
+  char input = ' ';
+  do{
+    badInput = false;
+    Log() << Verbose(0) << getTitle();
+    cin >> input;
+    if ((input == 'y' ) || (input == 'Y')) {
+      tmp = true;
+    } else if ((input == 'n' ) || (input == 'N')) {
+      tmp = false;
+    } else {
+      badInput=true;
+      cin.clear();
+      cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
+      Log() << Verbose(0) << "Input was not of [yYnN]!" << endl;
+    }
+  } while(badInput);
+  // clear the input buffer of anything still in the line
+  cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
+  return true;
+}
+
 CommandLineDialog::StringCommandLineQuery::StringCommandLineQuery(string title,string *_target, string _description) :
     Dialog::StringQuery(title,_target, _description)
@@ -118 +166 @@
 }
 
-CommandLineDialog::MoleculeCommandLineQuery::MoleculeCommandLineQuery(string title, molecule **_target, MoleculeListClass *_molecules, string _description) :
-    Dialog::MoleculeQuery(title,_target,_molecules, _description)
+CommandLineDialog::AtomCommandLineQuery::AtomCommandLineQuery(string title, atom **_target, string _description) :
+    Dialog::AtomQuery(title,_target, _description)
+{}
+
+CommandLineDialog::AtomCommandLineQuery::~AtomCommandLineQuery() {}
+
+bool CommandLineDialog::AtomCommandLineQuery::handle() {
+  int IdxOfAtom = -1;
+  if (CommandLineParser::getInstance().vm.count(getTitle())) {
+    IdxOfAtom = CommandLineParser::getInstance().vm[getTitle()].as<int>();
+    tmp = World::getInstance().getAtom(AtomById(IdxOfAtom));
+    return true;
+  } else
+    return false;
+}
+
+CommandLineDialog::MoleculeCommandLineQuery::MoleculeCommandLineQuery(string title, molecule **_target, string _description) :
+    Dialog::MoleculeQuery(title,_target, _description)
 {}
 
@@ -146 +210 @@
     temp = CommandLineParser::getInstance().vm[getTitle()].as<vector<double> >();
     assert((temp.size() == 3) && "Vector from command line does not have three components.");
-    tmp = new Vector;
     for (int i=0;i<NDIM;i++)
       tmp->at(i) = temp[i];
@@ -155 +218 @@
 
 
+CommandLineDialog::BoxCommandLineQuery::BoxCommandLineQuery(string title, double ** const _cellSize, string _description) :
+    Dialog::BoxQuery(title,_cellSize, _description)
+{}
+
+CommandLineDialog::BoxCommandLineQuery::~BoxCommandLineQuery()
+{}
+
+bool CommandLineDialog::BoxCommandLineQuery::handle() {
+  vector<double> temp;
+  if (CommandLineParser::getInstance().vm.count(getTitle())) {
+    temp = CommandLineParser::getInstance().vm[getTitle()].as<vector<double> >();
+    assert((temp.size() == 6) && "Symmetric box matrix from command line does not have six components.");
+    for (int i=0;i<6;i++)
+      tmp[i] = temp[i];
+    return true;
+  } else
+    return false;
+}
+
 CommandLineDialog::ElementCommandLineQuery::ElementCommandLineQuery(string title, const element **target, string _description) :
     Dialog::ElementQuery(title,target, _description)
@@ -163 +245 @@
 
 bool CommandLineDialog::ElementCommandLineQuery::handle() {
-  int Z = -1;
-  if (CommandLineParser::getInstance().vm.count(getTitle())) {
-    Z = CommandLineParser::getInstance().vm[getTitle()].as<int>();
+  // TODO: vector of ints and removing first is not correctly implemented yet. How to remove from a vector?
+  int Z;
+  if (CommandLineParser::getInstance().vm.count(getTitle())) {
+    vector<int> AllElements = CommandLineParser::getInstance().vm[getTitle()].as< vector<int> >();
+    vector<int>::iterator ElementRunner = AllElements.begin();
+    Z = *ElementRunner;
+    // TODO: So far, this does not really erase the element in the parsed list.
+    AllElements.erase(ElementRunner);
     tmp = World::getInstance().getPeriode()->FindElement(Z);
     return true;