source: src/UIElements/CommandLineUI/CommandLineDialog.cpp@ b6dbff

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
Last change on this file since b6dbff was e6317b, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Broken: Merge commit 'Gitosis/stable' into stable

Conflicts:

molecuilder/src/Actions/AnalysisAction/PairCorrelationToPointAction.cpp
molecuilder/src/Actions/AnalysisAction/PairCorrelationToSurfaceAction.cpp
molecuilder/src/Makefile.am

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File size: 9.5 KB
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[a2ab15]1/*
2 * CommandLineDialog.cpp
3 *
4 * Created on: May 8, 2010
5 * Author: heber
6 */
7
[112b09]8#include "Helpers/MemDebug.hpp"
[a2ab15]9
10#include <iostream>
[104524]11#include <vector>
[a2ab15]12
[97ebf8]13#include <Descriptors/AtomDescriptor.hpp>
14#include <Descriptors/AtomIdDescriptor.hpp>
[d90762]15#include <Descriptors/MoleculeDescriptor.hpp>
16#include <Descriptors/MoleculeIdDescriptor.hpp>
[5079a0]17#include "CommandLineUI/CommandLineDialog.hpp"
[a2ab15]18
[0286bc]19#include "Actions/Values.hpp"
20
[97ebf8]21#include "element.hpp"
[a2ab15]22#include "periodentafel.hpp"
[d90762]23#include "CommandLineParser.hpp"
24#include "defs.hpp"
[a2ab15]25#include "log.hpp"
[97ebf8]26#include "periodentafel.hpp"
[a2ab15]27#include "verbose.hpp"
[d90762]28#include "World.hpp"
[a2ab15]29
[97ebf8]30#include "atom.hpp"
31#include "element.hpp"
32#include "molecule.hpp"
33#include "vector.hpp"
34
[a2ab15]35using namespace std;
36
37
38CommandLineDialog::CommandLineDialog()
39{
40}
41
42CommandLineDialog::~CommandLineDialog()
43{
44}
45
46
[86466e]47void CommandLineDialog::queryEmpty(const char* title, string _description){
48 registerQuery(new EmptyCommandLineQuery(title, _description));
[a2ab15]49}
50
[86466e]51void CommandLineDialog::queryInt(const char* title, int* target, string _description){
52 registerQuery(new IntCommandLineQuery(title,target, _description));
[a2ab15]53}
54
[97ebf8]55void CommandLineDialog::queryBoolean(const char* title, bool* target, string _description){
56 registerQuery(new BooleanCommandLineQuery(title,target, _description));
57}
58
[86466e]59void CommandLineDialog::queryDouble(const char* title, double* target, string _description){
60 registerQuery(new DoubleCommandLineQuery(title,target, _description));
[a2ab15]61}
62
[86466e]63void CommandLineDialog::queryString(const char* title, string* target, string _description){
64 registerQuery(new StringCommandLineQuery(title,target, _description));
[a2ab15]65}
66
[97ebf8]67void CommandLineDialog::queryAtom(const char* title, atom **target, string _description) {
68 registerQuery(new AtomCommandLineQuery(title,target, _description));
69}
70
71void CommandLineDialog::queryMolecule(const char* title, molecule **target, string _description) {
72 registerQuery(new MoleculeCommandLineQuery(title,target, _description));
[a2ab15]73}
74
[86466e]75void CommandLineDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check, string _description) {
76 registerQuery(new VectorCommandLineQuery(title,target,cellSize,check, _description));
77}
78
[97ebf8]79void CommandLineDialog::queryBox(const char* title, double ** const cellSize, string _description) {
80 registerQuery(new BoxCommandLineQuery(title,cellSize,_description));
81}
82
[104524]83void CommandLineDialog::queryElement(const char* title, std::vector<element *> *target, string _description){
[86466e]84 registerQuery(new ElementCommandLineQuery(title,target, _description));
[a2ab15]85}
86
87/************************** Query Infrastructure ************************/
88
[86466e]89CommandLineDialog::EmptyCommandLineQuery::EmptyCommandLineQuery(string title, string _description) :
90 Dialog::EmptyQuery(title, _description)
91{}
92
93CommandLineDialog::EmptyCommandLineQuery::~EmptyCommandLineQuery() {}
94
95bool CommandLineDialog::EmptyCommandLineQuery::handle() {
96 cout << "Message of " << getTitle() << ":\n" << getDescription() << "\n";
97 return true;
98}
99
100CommandLineDialog::IntCommandLineQuery::IntCommandLineQuery(string title,int *_target, string _description) :
101 Dialog::IntQuery(title,_target, _description)
[a2ab15]102{}
103
[86466e]104CommandLineDialog::IntCommandLineQuery::~IntCommandLineQuery() {}
[a2ab15]105
[86466e]106bool CommandLineDialog::IntCommandLineQuery::handle() {
[d90762]107 if (CommandLineParser::getInstance().vm.count(getTitle())) {
108 tmp = CommandLineParser::getInstance().vm[getTitle()].as<int>();
109 return true;
[94d131]110 } else {
111 DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing integer for " << getTitle() << "." << endl);
[d90762]112 return false;
[94d131]113 }
[a2ab15]114}
115
[97ebf8]116CommandLineDialog::BooleanCommandLineQuery::BooleanCommandLineQuery(string title,bool *_target, string _description) :
117 Dialog::BooleanQuery(title,_target, _description)
118{}
119
120CommandLineDialog::BooleanCommandLineQuery::~BooleanCommandLineQuery() {}
121
122bool CommandLineDialog::BooleanCommandLineQuery::handle() {
[0286bc]123 if (CommandLineParser::getInstance().vm.count(getTitle())) {
124 tmp = CommandLineParser::getInstance().vm[getTitle()].as<bool>();
125 return true;
[94d131]126 } else {
127 DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing boolean for " << getTitle() << "." << endl);
[0286bc]128 return false;
[94d131]129 }
[97ebf8]130}
131
[86466e]132CommandLineDialog::StringCommandLineQuery::StringCommandLineQuery(string title,string *_target, string _description) :
133 Dialog::StringQuery(title,_target, _description)
[a2ab15]134{}
135
[86466e]136CommandLineDialog::StringCommandLineQuery::~StringCommandLineQuery() {}
[a2ab15]137
[86466e]138bool CommandLineDialog::StringCommandLineQuery::handle() {
[d90762]139 if (CommandLineParser::getInstance().vm.count(getTitle())) {
[86466e]140 tmp = CommandLineParser::getInstance().vm[getTitle()].as<string>();
[d90762]141 return true;
[94d131]142 } else {
143 DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing string for " << getTitle() << "." << endl);
[d90762]144 return false;
[94d131]145 }
[a2ab15]146}
147
[86466e]148CommandLineDialog::DoubleCommandLineQuery::DoubleCommandLineQuery(string title,double *_target, string _description) :
149 Dialog::DoubleQuery(title,_target, _description)
[a2ab15]150{}
151
[86466e]152CommandLineDialog::DoubleCommandLineQuery::~DoubleCommandLineQuery() {}
[a2ab15]153
[86466e]154bool CommandLineDialog::DoubleCommandLineQuery::handle() {
[d90762]155 if (CommandLineParser::getInstance().vm.count(getTitle())) {
156 tmp = CommandLineParser::getInstance().vm[getTitle()].as<double>();
157 return true;
[94d131]158 } else {
159 DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing double for " << getTitle() << "." << endl);
[d90762]160 return false;
[94d131]161 }
[a2ab15]162}
163
[97ebf8]164CommandLineDialog::AtomCommandLineQuery::AtomCommandLineQuery(string title, atom **_target, string _description) :
165 Dialog::AtomQuery(title,_target, _description)
166{}
167
168CommandLineDialog::AtomCommandLineQuery::~AtomCommandLineQuery() {}
169
170bool CommandLineDialog::AtomCommandLineQuery::handle() {
171 int IdxOfAtom = -1;
172 if (CommandLineParser::getInstance().vm.count(getTitle())) {
173 IdxOfAtom = CommandLineParser::getInstance().vm[getTitle()].as<int>();
174 tmp = World::getInstance().getAtom(AtomById(IdxOfAtom));
175 return true;
[94d131]176 } else {
177 DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing atom for " << getTitle() << "." << endl);
[97ebf8]178 return false;
[94d131]179 }
[97ebf8]180}
181
182CommandLineDialog::MoleculeCommandLineQuery::MoleculeCommandLineQuery(string title, molecule **_target, string _description) :
183 Dialog::MoleculeQuery(title,_target, _description)
[a2ab15]184{}
185
[86466e]186CommandLineDialog::MoleculeCommandLineQuery::~MoleculeCommandLineQuery() {}
[a2ab15]187
[86466e]188bool CommandLineDialog::MoleculeCommandLineQuery::handle() {
[d90762]189 int IdxOfMol = -1;
190 if (CommandLineParser::getInstance().vm.count(getTitle())) {
191 IdxOfMol = CommandLineParser::getInstance().vm[getTitle()].as<int>();
[e30ce8]192 cout << "IdxOfMol " << IdxOfMol << endl;
193 if (IdxOfMol >= 0)
194 tmp = World::getInstance().getMolecule(MoleculeById(IdxOfMol));
195 else
196 tmp = NULL;
[d90762]197 return true;
[94d131]198 } else {
199 DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing molecule for " << getTitle() << "." << endl);
[d90762]200 return false;
[94d131]201 }
[a2ab15]202}
203
[86466e]204CommandLineDialog::VectorCommandLineQuery::VectorCommandLineQuery(string title, Vector *_target, const double *const _cellSize, bool _check, string _description) :
205 Dialog::VectorQuery(title,_target,_cellSize,_check, _description)
[a2ab15]206{}
207
[86466e]208CommandLineDialog::VectorCommandLineQuery::~VectorCommandLineQuery()
[a2ab15]209{}
210
[86466e]211bool CommandLineDialog::VectorCommandLineQuery::handle() {
[0286bc]212 VectorValue temp;
[d90762]213 if (CommandLineParser::getInstance().vm.count(getTitle())) {
[0286bc]214 temp = CommandLineParser::getInstance().vm[getTitle()].as< VectorValue >();
215 tmp->at(0) = temp.x;
216 tmp->at(1) = temp.y;
217 tmp->at(2) = temp.z;
[d90762]218 return true;
[94d131]219 } else {
220 DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing vector for " << getTitle() << "." << endl);
[d90762]221 return false;
[94d131]222 }
[a2ab15]223}
224
225
[97ebf8]226CommandLineDialog::BoxCommandLineQuery::BoxCommandLineQuery(string title, double ** const _cellSize, string _description) :
227 Dialog::BoxQuery(title,_cellSize, _description)
228{}
229
230CommandLineDialog::BoxCommandLineQuery::~BoxCommandLineQuery()
231{}
232
233bool CommandLineDialog::BoxCommandLineQuery::handle() {
[0286bc]234 BoxValue temp;
[97ebf8]235 if (CommandLineParser::getInstance().vm.count(getTitle())) {
[0286bc]236 temp = CommandLineParser::getInstance().vm[getTitle()].as< BoxValue >();
237 tmp[0] = temp.xx;
238 tmp[1] = temp.xy;
239 tmp[2] = temp.xz;
240 tmp[3] = temp.yy;
241 tmp[4] = temp.yz;
242 tmp[5] = temp.zz;
[97ebf8]243 return true;
[94d131]244 } else {
245 DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing symmetric box matrix for " << getTitle() << "." << endl);
[97ebf8]246 return false;
[94d131]247 }
[97ebf8]248}
249
[104524]250CommandLineDialog::ElementCommandLineQuery::ElementCommandLineQuery(string title, std::vector<element *> *target, string _description) :
[86466e]251 Dialog::ElementQuery(title,target, _description)
[a2ab15]252{}
253
[86466e]254CommandLineDialog::ElementCommandLineQuery::~ElementCommandLineQuery()
[a2ab15]255{}
256
[86466e]257bool CommandLineDialog::ElementCommandLineQuery::handle() {
[97ebf8]258 // TODO: vector of ints and removing first is not correctly implemented yet. How to remove from a vector?
[104524]259 periodentafel *periode = World::getInstance().getPeriode();
260 element *elemental = NULL;
[d90762]261 if (CommandLineParser::getInstance().vm.count(getTitle())) {
[97ebf8]262 vector<int> AllElements = CommandLineParser::getInstance().vm[getTitle()].as< vector<int> >();
[104524]263 for (vector<int>::iterator ZRunner = AllElements.begin(); ZRunner != AllElements.end(); ++ZRunner) {
264 elemental = periode->FindElement(*ZRunner);
265 ASSERT(elemental != NULL, "Invalid element specified in ElementCommandLineQuery");
266 elements.push_back(elemental);
267 }
[d90762]268 return true;
[94d131]269 } else {
270 DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing element for " << getTitle() << "." << endl);
[d90762]271 return false;
[94d131]272 }
[a2ab15]273}
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