| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /*
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| 9 | * CommandLineDialog.cpp
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| 10 | *
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| 11 | * Created on: May 8, 2010
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| 12 | * Author: heber
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| 13 | */
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| 14 |
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| 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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| 20 | #include "Helpers/MemDebug.hpp"
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| 21 |
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| 22 | #include <iostream>
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| 23 | #include <vector>
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| 24 |
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| 25 | #include <Descriptors/AtomDescriptor.hpp>
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| 26 | #include <Descriptors/AtomIdDescriptor.hpp>
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| 27 | #include <Descriptors/MoleculeDescriptor.hpp>
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| 28 | #include <Descriptors/MoleculeIdDescriptor.hpp>
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| 29 | #include "CommandLineUI/CommandLineDialog.hpp"
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| 30 |
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| 31 | #include "Actions/Values.hpp"
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| 32 |
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| 33 | #include "element.hpp"
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| 34 | #include "periodentafel.hpp"
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| 35 | #include "CommandLineParser.hpp"
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| 36 | #include "defs.hpp"
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| 37 | #include "Helpers/Log.hpp"
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| 38 | #include "LinearAlgebra/Matrix.hpp"
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| 39 | #include "periodentafel.hpp"
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| 40 | #include "Helpers/Verbose.hpp"
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| 41 | #include "World.hpp"
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| 42 | #include "Box.hpp"
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| 43 |
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| 44 | #include "atom.hpp"
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| 45 | #include "element.hpp"
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| 46 | #include "molecule.hpp"
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| 47 | #include "LinearAlgebra/Vector.hpp"
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| 48 |
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| 49 | using namespace std;
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| 50 |
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| 51 |
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| 52 | CommandLineDialog::CommandLineDialog()
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| 53 | {
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| 54 | }
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| 55 |
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| 56 | CommandLineDialog::~CommandLineDialog()
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| 57 | {
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| 58 | }
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| 59 |
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| 60 |
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| 61 | void CommandLineDialog::queryEmpty(const char* title, string _description){
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| 62 | registerQuery(new EmptyCommandLineQuery(title, _description));
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| 63 | }
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| 64 |
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| 65 | void CommandLineDialog::queryInt(const char* title, string _description){
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| 66 | registerQuery(new IntCommandLineQuery(title, _description));
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| 67 | }
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| 68 |
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| 69 | void CommandLineDialog::queryInts(const char* title, string _description){
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| 70 | registerQuery(new IntsCommandLineQuery(title, _description));
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| 71 | }
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| 72 |
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| 73 | void CommandLineDialog::queryBoolean(const char* title, string _description){
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| 74 | registerQuery(new BooleanCommandLineQuery(title, _description));
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| 75 | }
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| 76 |
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| 77 | void CommandLineDialog::queryDouble(const char* title, string _description){
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| 78 | registerQuery(new DoubleCommandLineQuery(title, _description));
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| 79 | }
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| 80 |
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| 81 | void CommandLineDialog::queryDoubles(const char* title, string _description){
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| 82 | registerQuery(new DoublesCommandLineQuery(title, _description));
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| 83 | }
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| 84 |
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| 85 | void CommandLineDialog::queryString(const char* title, string _description){
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| 86 | registerQuery(new StringCommandLineQuery(title, _description));
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| 87 | }
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| 88 |
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| 89 | void CommandLineDialog::queryStrings(const char* title, string _description){
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| 90 | registerQuery(new StringsCommandLineQuery(title, _description));
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| 91 | }
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| 92 |
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| 93 | void CommandLineDialog::queryAtom(const char* title, string _description) {
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| 94 | registerQuery(new AtomCommandLineQuery(title, _description));
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| 95 | }
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| 96 |
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| 97 | void CommandLineDialog::queryAtoms(const char* title, string _description) {
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| 98 | registerQuery(new AtomsCommandLineQuery(title, _description));
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| 99 | }
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| 100 |
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| 101 | void CommandLineDialog::queryMolecule(const char* title, string _description) {
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| 102 | registerQuery(new MoleculeCommandLineQuery(title, _description));
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| 103 | }
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| 104 |
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| 105 | void CommandLineDialog::queryMolecules(const char* title, string _description) {
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| 106 | registerQuery(new MoleculesCommandLineQuery(title, _description));
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| 107 | }
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| 108 |
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| 109 | void CommandLineDialog::queryVector(const char* title, bool check, string _description) {
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| 110 | registerQuery(new VectorCommandLineQuery(title,check, _description));
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| 111 | }
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| 112 |
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| 113 | void CommandLineDialog::queryVectors(const char* title, bool check, string _description) {
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| 114 | registerQuery(new VectorsCommandLineQuery(title,check, _description));
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| 115 | }
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| 116 |
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| 117 | void CommandLineDialog::queryBox(const char* title, string _description) {
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| 118 | registerQuery(new BoxCommandLineQuery(title,_description));
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| 119 | }
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| 120 |
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| 121 | void CommandLineDialog::queryElement(const char* title, string _description){
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| 122 | registerQuery(new ElementCommandLineQuery(title, _description));
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| 123 | }
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| 124 |
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| 125 | void CommandLineDialog::queryElements(const char* title, string _description){
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| 126 | registerQuery(new ElementsCommandLineQuery(title, _description));
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| 127 | }
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| 128 |
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| 129 | /************************** Query Infrastructure ************************/
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| 130 |
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| 131 | CommandLineDialog::EmptyCommandLineQuery::EmptyCommandLineQuery(string title, string _description) :
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| 132 | Dialog::EmptyQuery(title, _description)
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| 133 | {}
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| 134 |
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| 135 | CommandLineDialog::EmptyCommandLineQuery::~EmptyCommandLineQuery() {}
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| 136 |
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| 137 | bool CommandLineDialog::EmptyCommandLineQuery::handle() {
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| 138 | cout << "Message of " << getTitle() << ":\n" << getDescription() << "\n";
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| 139 | return true;
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| 140 | }
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| 141 |
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| 142 | CommandLineDialog::IntCommandLineQuery::IntCommandLineQuery(string title, string _description) :
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| 143 | Dialog::IntQuery(title, _description)
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| 144 | {}
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| 145 |
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| 146 | CommandLineDialog::IntCommandLineQuery::~IntCommandLineQuery() {}
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| 147 |
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| 148 | bool CommandLineDialog::IntCommandLineQuery::handle() {
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| 149 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 150 | tmp = CommandLineParser::getInstance().vm[getTitle()].as<int>();
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| 151 | return true;
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| 152 | } else {
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| 153 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing integer for " << getTitle() << "." << endl);
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| 154 | return false;
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| 155 | }
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| 156 | }
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| 157 |
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| 158 | CommandLineDialog::IntsCommandLineQuery::IntsCommandLineQuery(string title, string _description) :
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| 159 | Dialog::IntsQuery(title, _description)
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| 160 | {}
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| 161 |
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| 162 | CommandLineDialog::IntsCommandLineQuery::~IntsCommandLineQuery() {}
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| 163 |
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| 164 | bool CommandLineDialog::IntsCommandLineQuery::handle() {
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| 165 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 166 | tmp = CommandLineParser::getInstance().vm[getTitle()].as< std::vector<int> >();
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| 167 | return true;
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| 168 | } else {
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| 169 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing integers for " << getTitle() << "." << endl);
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| 170 | return false;
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| 171 | }
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| 172 | }
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| 173 |
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| 174 | CommandLineDialog::BooleanCommandLineQuery::BooleanCommandLineQuery(string title, string _description) :
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| 175 | Dialog::BooleanQuery(title, _description)
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| 176 | {}
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| 177 |
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| 178 | CommandLineDialog::BooleanCommandLineQuery::~BooleanCommandLineQuery() {}
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| 179 |
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| 180 | bool CommandLineDialog::BooleanCommandLineQuery::handle() {
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| 181 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 182 | tmp = CommandLineParser::getInstance().vm[getTitle()].as<bool>();
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| 183 | return true;
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| 184 | } else {
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| 185 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing boolean for " << getTitle() << "." << endl);
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| 186 | return false;
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| 187 | }
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| 188 | }
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| 189 |
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| 190 | CommandLineDialog::StringCommandLineQuery::StringCommandLineQuery(string title, string _description) :
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| 191 | Dialog::StringQuery(title, _description)
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| 192 | {}
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| 193 |
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| 194 | CommandLineDialog::StringCommandLineQuery::~StringCommandLineQuery() {}
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| 195 |
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| 196 | bool CommandLineDialog::StringCommandLineQuery::handle() {
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| 197 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 198 | tmp = CommandLineParser::getInstance().vm[getTitle()].as<string>();
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| 199 | return true;
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| 200 | } else {
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| 201 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing string for " << getTitle() << "." << endl);
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| 202 | return false;
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| 203 | }
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| 204 | }
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| 205 |
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| 206 | CommandLineDialog::StringsCommandLineQuery::StringsCommandLineQuery(string title, string _description) :
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| 207 | Dialog::StringsQuery(title, _description)
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| 208 | {}
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| 209 |
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| 210 | CommandLineDialog::StringsCommandLineQuery::~StringsCommandLineQuery() {}
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| 211 |
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| 212 | bool CommandLineDialog::StringsCommandLineQuery::handle() {
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| 213 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 214 | tmp = CommandLineParser::getInstance().vm[getTitle()].as< vector<string> >();
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| 215 | return true;
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| 216 | } else {
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| 217 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing strings for " << getTitle() << "." << endl);
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| 218 | return false;
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| 219 | }
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| 220 | }
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| 221 |
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| 222 | CommandLineDialog::DoubleCommandLineQuery::DoubleCommandLineQuery(string title, string _description) :
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| 223 | Dialog::DoubleQuery(title, _description)
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| 224 | {}
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| 225 |
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| 226 | CommandLineDialog::DoubleCommandLineQuery::~DoubleCommandLineQuery() {}
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| 227 |
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| 228 | bool CommandLineDialog::DoubleCommandLineQuery::handle() {
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| 229 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 230 | tmp = CommandLineParser::getInstance().vm[getTitle()].as<double>();
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| 231 | return true;
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| 232 | } else {
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| 233 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing double for " << getTitle() << "." << endl);
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| 234 | return false;
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| 235 | }
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| 236 | }
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| 237 |
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| 238 | CommandLineDialog::DoublesCommandLineQuery::DoublesCommandLineQuery(string title, string _description) :
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| 239 | Dialog::DoublesQuery(title, _description)
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| 240 | {}
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| 241 |
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| 242 | CommandLineDialog::DoublesCommandLineQuery::~DoublesCommandLineQuery() {}
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| 243 |
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| 244 | bool CommandLineDialog::DoublesCommandLineQuery::handle() {
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| 245 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 246 | tmp = CommandLineParser::getInstance().vm[getTitle()].as< std::vector<double> >();
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| 247 | return true;
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| 248 | } else {
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| 249 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing doubles for " << getTitle() << "." << endl);
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| 250 | return false;
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| 251 | }
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| 252 | }
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| 253 |
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| 254 | CommandLineDialog::AtomCommandLineQuery::AtomCommandLineQuery(string title, string _description) :
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| 255 | Dialog::AtomQuery(title, _description)
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| 256 | {}
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| 257 |
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| 258 | CommandLineDialog::AtomCommandLineQuery::~AtomCommandLineQuery() {}
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| 259 |
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| 260 | bool CommandLineDialog::AtomCommandLineQuery::handle() {
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| 261 | int IdxOfAtom = -1;
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| 262 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 263 | IdxOfAtom = CommandLineParser::getInstance().vm[getTitle()].as<int>();
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| 264 | tmp = World::getInstance().getAtom(AtomById(IdxOfAtom));
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| 265 | return true;
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| 266 | } else {
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| 267 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing atom for " << getTitle() << "." << endl);
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| 268 | return false;
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| 269 | }
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| 270 | }
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| 271 |
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| 272 | CommandLineDialog::AtomsCommandLineQuery::AtomsCommandLineQuery(string title, string _description) :
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| 273 | Dialog::AtomsQuery(title, _description)
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| 274 | {}
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| 275 |
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| 276 | CommandLineDialog::AtomsCommandLineQuery::~AtomsCommandLineQuery() {}
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| 277 |
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| 278 | bool CommandLineDialog::AtomsCommandLineQuery::handle() {
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| 279 | std::vector<int> IdxOfAtom;
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| 280 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 281 | IdxOfAtom = CommandLineParser::getInstance().vm[getTitle()].as< std::vector<int> >();
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| 282 | for (std::vector<int>::iterator iter = IdxOfAtom.begin(); iter != IdxOfAtom.end(); ++iter) {
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| 283 | temp = World::getInstance().getAtom(AtomById(*iter));
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| 284 | if (temp)
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| 285 | tmp.push_back(temp);
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| 286 | }
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| 287 | return true;
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| 288 | } else {
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| 289 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing atoms for " << getTitle() << "." << endl);
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| 290 | return false;
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| 291 | }
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| 292 | }
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| 293 |
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| 294 | CommandLineDialog::MoleculeCommandLineQuery::MoleculeCommandLineQuery(string title, string _description) :
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| 295 | Dialog::MoleculeQuery(title, _description)
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| 296 | {}
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| 297 |
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| 298 | CommandLineDialog::MoleculeCommandLineQuery::~MoleculeCommandLineQuery() {}
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| 299 |
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| 300 | bool CommandLineDialog::MoleculeCommandLineQuery::handle() {
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| 301 | int IdxOfMol = -1;
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| 302 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 303 | IdxOfMol = CommandLineParser::getInstance().vm[getTitle()].as<int>();
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| 304 | tmp = World::getInstance().getMolecule(MoleculeById(IdxOfMol));
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| 305 | return true;
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| 306 | } else {
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| 307 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing molecule for " << getTitle() << "." << endl);
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| 308 | return false;
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| 309 | }
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| 310 | }
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| 311 |
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| 312 | CommandLineDialog::MoleculesCommandLineQuery::MoleculesCommandLineQuery(string title, string _description) :
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| 313 | Dialog::MoleculesQuery(title, _description)
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| 314 | {}
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| 315 |
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| 316 | CommandLineDialog::MoleculesCommandLineQuery::~MoleculesCommandLineQuery() {}
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| 317 |
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| 318 | bool CommandLineDialog::MoleculesCommandLineQuery::handle() {
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| 319 | std::vector<int> IdxOfMol;
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| 320 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 321 | IdxOfMol = CommandLineParser::getInstance().vm[getTitle()].as< std::vector<int> >();
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| 322 | for (std::vector<int>::iterator iter = IdxOfMol.begin(); iter != IdxOfMol.end(); ++iter) {
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| 323 | temp = World::getInstance().getMolecule(MoleculeById(*iter));
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| 324 | if (temp)
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| 325 | tmp.push_back(temp);
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| 326 | }
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| 327 | return true;
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| 328 | } else {
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| 329 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing molecules for " << getTitle() << "." << endl);
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| 330 | return false;
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| 331 | }
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| 332 | }
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| 333 |
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| 334 | CommandLineDialog::VectorCommandLineQuery::VectorCommandLineQuery(string title, bool _check, string _description) :
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| 335 | Dialog::VectorQuery(title,_check, _description)
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| 336 | {}
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| 337 |
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| 338 | CommandLineDialog::VectorCommandLineQuery::~VectorCommandLineQuery()
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| 339 | {}
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| 340 |
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| 341 | bool CommandLineDialog::VectorCommandLineQuery::handle() {
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| 342 | VectorValue temp;
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| 343 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 344 | temp = CommandLineParser::getInstance().vm[getTitle()].as< VectorValue >();
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| 345 | tmp[0] = temp.x;
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| 346 | tmp[1] = temp.y;
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| 347 | tmp[2] = temp.z;
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| 348 | if ((check) && (!World::getInstance().getDomain().isInside(tmp))) {
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| 349 | DoeLog(1) && (eLog() << Verbose(1) << "Vector " << tmp << " would be outside of box domain." << endl);
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| 350 | return false;
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| 351 | }
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| 352 | return true;
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| 353 | } else {
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| 354 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing vector for " << getTitle() << "." << endl);
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| 355 | return false;
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| 356 | }
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| 357 | }
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| 358 |
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| 359 | CommandLineDialog::VectorsCommandLineQuery::VectorsCommandLineQuery(string title, bool _check, string _description) :
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| 360 | Dialog::VectorsQuery(title,_check, _description)
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| 361 | {}
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| 362 |
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| 363 | CommandLineDialog::VectorsCommandLineQuery::~VectorsCommandLineQuery()
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| 364 | {}
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| 365 |
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| 366 | bool CommandLineDialog::VectorsCommandLineQuery::handle() {
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| 367 | std::vector<VectorValue> temporary;
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| 368 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 369 | temporary = CommandLineParser::getInstance().vm[getTitle()].as< std::vector<VectorValue> >();
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| 370 | for(std::vector<VectorValue>::iterator iter = temporary.begin(); iter != temporary.end(); ++iter) {
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| 371 | temp[0] = (*iter).x;
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| 372 | temp[1] = (*iter).y;
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| 373 | temp[2] = (*iter).z;
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| 374 | if ((!check) || (World::getInstance().getDomain().isInside(temp)))
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| 375 | tmp.push_back(temp);
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| 376 | else
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| 377 | DoeLog(1) && (eLog() << Verbose(1) << "Vector " << temp << " would be outside of box domain." << endl);
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| 378 | }
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| 379 | return true;
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| 380 | } else {
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| 381 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing vectors for " << getTitle() << "." << endl);
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| 382 | return false;
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| 383 | }
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| 384 | }
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| 385 |
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| 386 | CommandLineDialog::BoxCommandLineQuery::BoxCommandLineQuery(string title, string _description) :
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| 387 | Dialog::BoxQuery(title, _description)
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| 388 | {}
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| 389 |
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| 390 | CommandLineDialog::BoxCommandLineQuery::~BoxCommandLineQuery()
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| 391 | {}
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| 392 |
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| 393 | bool CommandLineDialog::BoxCommandLineQuery::handle() {
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| 394 | BoxValue temp;
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| 395 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 396 | temp = CommandLineParser::getInstance().vm[getTitle()].as< BoxValue >();
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| 397 | Matrix M;
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| 398 | M.set(0,0, temp.xx);
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| 399 | M.set(0,1, temp.yx);
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| 400 | M.set(0,2, temp.zx);
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| 401 | M.set(1,0, temp.yx);
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| 402 | M.set(1,1, temp.yy);
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| 403 | M.set(1,2, temp.zy);
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| 404 | M.set(2,0, temp.zx);
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| 405 | M.set(2,1, temp.zy);
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| 406 | M.set(2,2, temp.zz);
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| 407 | tmp.setM(M);
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| 408 | return true;
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| 409 | } else {
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| 410 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing symmetric box matrix for " << getTitle() << "." << endl);
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| 411 | return false;
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| 412 | }
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| 413 | }
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| 414 |
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| 415 | CommandLineDialog::ElementCommandLineQuery::ElementCommandLineQuery(string title, string _description) :
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| 416 | Dialog::ElementQuery(title, _description)
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| 417 | {}
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| 418 |
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| 419 | CommandLineDialog::ElementCommandLineQuery::~ElementCommandLineQuery()
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| 420 | {}
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| 421 |
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| 422 | bool CommandLineDialog::ElementCommandLineQuery::handle() {
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| 423 | // TODO: vector of ints and removing first is not correctly implemented yet. How to remove from a vector?
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| 424 | periodentafel *periode = World::getInstance().getPeriode();
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| 425 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 426 | int Z = CommandLineParser::getInstance().vm[getTitle()].as< int >();
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| 427 | tmp = periode->FindElement(Z);
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| 428 | ASSERT(tmp != NULL, "Invalid element specified in ElementCommandLineQuery");
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| 429 | return true;
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| 430 | } else {
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| 431 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing element for " << getTitle() << "." << endl);
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| 432 | return false;
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| 433 | }
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| 434 | }
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| 435 |
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| 436 | CommandLineDialog::ElementsCommandLineQuery::ElementsCommandLineQuery(string title, string _description) :
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| 437 | Dialog::ElementsQuery(title, _description)
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| 438 | {}
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| 439 |
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| 440 | CommandLineDialog::ElementsCommandLineQuery::~ElementsCommandLineQuery()
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| 441 | {}
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| 442 |
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| 443 | bool CommandLineDialog::ElementsCommandLineQuery::handle() {
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| 444 | // TODO: vector of ints and removing first is not correctly implemented yet. How to remove from a vector?
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| 445 | periodentafel *periode = World::getInstance().getPeriode();
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| 446 | if (CommandLineParser::getInstance().vm.count(getTitle())) {
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| 447 | vector<int> AllElements = CommandLineParser::getInstance().vm[getTitle()].as< vector<int> >();
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| 448 | for (vector<int>::iterator ZRunner = AllElements.begin(); ZRunner != AllElements.end(); ++ZRunner) {
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| 449 | temp = periode->FindElement(*ZRunner);
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| 450 | ASSERT(temp != NULL, "Invalid element specified in ElementCommandLineQuery");
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| 451 | tmp.push_back(temp);
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| 452 | }
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| 453 | return true;
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| 454 | } else {
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| 455 | DoeLog(1) && (eLog() << Verbose(1) << "CommandLineUI parsing error: Missing elements for " << getTitle() << "." << endl);
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| 456 | return false;
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| 457 | }
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| 458 | }
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