| [bcf653] | 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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| [75dc28] | 8 | /*
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| 9 | * ValueStorage.cpp
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| 10 | *
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| 11 | * Created on: Jul 22, 2010
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| 12 | * Author: heber
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| 13 | */
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| 14 |
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| [bf3817] | 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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| [ad011c] | 20 | #include "CodePatterns/MemDebug.hpp"
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| [75dc28] | 21 |
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| [ad011c] | 22 | #include "CodePatterns/Singleton_impl.hpp"
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| [9d33ba] | 23 |
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| [e4afb4] | 24 | #include "Actions/OptionTrait.hpp"
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| 25 | #include "Actions/OptionRegistry.hpp"
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| 26 | #include "Actions/Values.hpp"
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| 27 | #include "Actions/ValueStorage.hpp"
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| 28 | #include "Descriptors/AtomIdDescriptor.hpp"
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| 29 | #include "Descriptors/MoleculeIdDescriptor.hpp"
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| [ad011c] | 30 | #include "CodePatterns/Assert.hpp"
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| 31 | #include "CodePatterns/Log.hpp"
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| 32 | #include "CodePatterns/Verbose.hpp"
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| [e4afb4] | 33 | #include "LinearAlgebra/BoxVector.hpp"
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| [cca9ef] | 34 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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| [e4afb4] | 35 | #include "LinearAlgebra/Vector.hpp"
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| [0275ad] | 36 | #include "RandomNumbers/RandomNumberDistribution_Parameters.hpp"
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| [e4afb4] | 37 | #include "atom.hpp"
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| 38 | #include "Box.hpp"
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| 39 | #include "element.hpp"
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| 40 | #include "molecule.hpp"
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| 41 | #include "periodentafel.hpp"
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| 42 | #include "World.hpp"
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| 43 |
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| [03c902] | 44 | ValueStorage::ValueStorage() :
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| [e4afb4] | 45 | OptionRegistry_instance(OptionRegistry::getInstance())
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| [03c902] | 46 | {};
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| [75dc28] | 47 |
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| 48 | ValueStorage::~ValueStorage() {};
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| 49 |
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| [e4afb4] | 50 |
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| 51 | bool ValueStorage::isCurrentValuePresent(const char *name) const
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| 52 | {
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| 53 | return (CurrentValueMap.find(name) != CurrentValueMap.end());
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| 54 | }
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| 55 |
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| 56 | void ValueStorage::queryCurrentValue(const char * name, const atom * &_T)
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| 57 | {
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| 58 | int atomID = -1;
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| 59 | if (typeid( atom *) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 60 | if (CurrentValueMap.find(name) == CurrentValueMap.end())
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| 61 | throw MissingValueException(__FILE__, __LINE__);
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| 62 | atomID = lexical_cast<int>(CurrentValueMap[name].c_str());
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| 63 | CurrentValueMap.erase(name);
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| 64 | } else if (typeid( const atom *) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 65 | if (CurrentValueMap.find(name) == CurrentValueMap.end())
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| 66 | throw MissingValueException(__FILE__, __LINE__);
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| 67 | atomID = lexical_cast<int>(CurrentValueMap[name].c_str());
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| 68 | CurrentValueMap.erase(name);
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| 69 | } else
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| 70 | throw IllegalTypeException(__FILE__,__LINE__);
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| 71 | _T = World::getInstance().getAtom(AtomById(atomID));
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| 72 | }
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| 73 |
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| 74 | void ValueStorage::queryCurrentValue(const char * name, const element * &_T) {
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| 75 | int Z = -1;
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| 76 | if (typeid(const element *) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 77 | if (CurrentValueMap.find(name) == CurrentValueMap.end())
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| 78 | throw MissingValueException(__FILE__, __LINE__);
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| 79 | Z = lexical_cast<int>(CurrentValueMap[name].c_str());
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| 80 | CurrentValueMap.erase(name);
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| 81 | } else
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| 82 | throw IllegalTypeException(__FILE__,__LINE__);
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| 83 | _T = World::getInstance().getPeriode()->FindElement(Z);
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| 84 | }
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| 85 |
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| 86 | void ValueStorage::queryCurrentValue(const char * name, const molecule * &_T) {
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| 87 | int molID = -1;
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| 88 | if (typeid( const molecule *) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 89 | if (CurrentValueMap.find(name) == CurrentValueMap.end())
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| 90 | throw MissingValueException(__FILE__, __LINE__);
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| 91 | molID = lexical_cast<int>(CurrentValueMap[name].c_str());
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| 92 | CurrentValueMap.erase(name);
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| 93 | } else
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| 94 | throw IllegalTypeException(__FILE__,__LINE__);
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| 95 | _T = World::getInstance().getMolecule(MoleculeById(molID));
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| 96 | }
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| 97 |
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| 98 | void ValueStorage::queryCurrentValue(const char * name, class Box &_T) {
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| [cca9ef] | 99 | RealSpaceMatrix M;
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| [e4afb4] | 100 | double tmp;
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| 101 | if (typeid( Box ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 102 | if (CurrentValueMap.find(name) == CurrentValueMap.end())
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| 103 | throw MissingValueException(__FILE__, __LINE__);
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| 104 | std::istringstream stream(CurrentValueMap[name]);
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| 105 | stream >> tmp;
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| 106 | M.set(0,0,tmp);
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| 107 | stream >> tmp;
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| 108 | M.set(0,1,tmp);
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| 109 | M.set(1,0,tmp);
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| 110 | stream >> tmp;
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| 111 | M.set(0,2,tmp);
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| 112 | M.set(2,0,tmp);
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| 113 | stream >> tmp;
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| 114 | M.set(1,1,tmp);
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| 115 | stream >> tmp;
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| 116 | M.set(1,2,tmp);
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| 117 | M.set(2,1,tmp);
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| 118 | stream >> tmp;
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| 119 | M.set(2,2,tmp);
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| 120 | _T = M;
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| 121 | CurrentValueMap.erase(name);
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| 122 | } else
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| 123 | throw IllegalTypeException(__FILE__,__LINE__);
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| 124 | }
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| 125 |
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| 126 | void ValueStorage::queryCurrentValue(const char * name, class Vector &_T) {
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| 127 | if (typeid( Vector ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 128 | std::istringstream stream(CurrentValueMap[name]);
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| 129 | CurrentValueMap.erase(name);
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| [78bb14] | 130 | for (size_t i = 0; i < NDIM; ++i) {
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| 131 | stream >> _T[i];
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| 132 | ASSERT(!stream.fail(),
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| 133 | "ValueStorage::queryCurrentValue() - Vector in value map has only "+toString(i)+" components!");
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| 134 | }
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| [e4afb4] | 135 | } else
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| 136 | throw IllegalTypeException(__FILE__,__LINE__);
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| 137 | }
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| 138 |
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| 139 | void ValueStorage::queryCurrentValue(const char * name, class BoxVector &_T) {
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| 140 | if (typeid( BoxVector ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 141 | std::istringstream stream(CurrentValueMap[name]);
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| 142 | CurrentValueMap.erase(name);
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| [78bb14] | 143 | for (size_t i = 0; i < NDIM; ++i) {
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| 144 | stream >> _T[i];
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| 145 | ASSERT(!stream.fail(),
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| 146 | "ValueStorage::queryCurrentValue() - BoxVector in value map has only "+toString(i)+" components!");
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| 147 | }
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| [e4afb4] | 148 | } else
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| 149 | throw IllegalTypeException(__FILE__,__LINE__);
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| 150 | }
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| 151 |
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| [0275ad] | 152 | void ValueStorage::queryCurrentValue(const char * name, class RandomNumberDistribution_Parameters &_T) {
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| 153 | if (typeid( RandomNumberDistribution_Parameters ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 154 | std::istringstream stream(CurrentValueMap[name]);
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| 155 | DoLog(0) && (Log() << Verbose(0) << "ValueStorage::queryCurrentValue() for "+toString(name)+" is "+CurrentValueMap[name]+"." << std::endl);
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| 156 | CurrentValueMap.erase(name);
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| 157 | stream >> _T;
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| 158 | ASSERT(!stream.fail(),
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| 159 | "ValueStorage::queryCurrentValue() - RandomNumberDistribution_Parameters in value map has only no components!");
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| 160 | } else
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| 161 | throw IllegalTypeException(__FILE__,__LINE__);
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| 162 | }
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| 163 |
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| [e4afb4] | 164 | void ValueStorage::queryCurrentValue(const char * name, std::vector<const atom *>&_T)
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| 165 | {
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| 166 | int atomID = -1;
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| [78bb14] | 167 | size_t count = 0;
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| [e4afb4] | 168 | atom *Walker = NULL;
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| 169 | if (typeid( std::vector<const atom *> ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 170 | if (CurrentValueMap.find(name) == CurrentValueMap.end())
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| 171 | throw MissingValueException(__FILE__, __LINE__);
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| 172 | std::istringstream stream(CurrentValueMap[name]);
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| 173 | CurrentValueMap.erase(name);
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| 174 | while (!stream.fail()) {
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| 175 | stream >> atomID >> ws;
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| [78bb14] | 176 | ASSERT((!stream.fail()) || (count != 0),
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| 177 | "ValueStorage::queryCurrentValue() - Atom is missing id!");
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| 178 | if (!stream.fail()) {
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| 179 | Walker = World::getInstance().getAtom(AtomById(atomID));
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| 180 | if (Walker != NULL)
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| 181 | _T.push_back(Walker);
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| 182 | atomID = -1;
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| 183 | Walker = NULL;
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| 184 | ++count;
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| 185 | }
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| [e4afb4] | 186 | }
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| 187 | } else
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| 188 | throw IllegalTypeException(__FILE__,__LINE__);
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| 189 | }
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| 190 |
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| 191 | void ValueStorage::queryCurrentValue(const char * name, std::vector<const element *>&_T)
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| 192 | {
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| 193 | int Z = -1;
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| [78bb14] | 194 | size_t count = 0;
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| [e4afb4] | 195 | const element *elemental = NULL;
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| 196 | if (typeid( std::vector<const element *> ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 197 | if (CurrentValueMap.find(name) == CurrentValueMap.end())
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| 198 | throw MissingValueException(__FILE__, __LINE__);
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| 199 | std::istringstream stream(CurrentValueMap[name]);
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| 200 | CurrentValueMap.erase(name);
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| 201 | while (!stream.fail()) {
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| 202 | stream >> Z >> ws;
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| [78bb14] | 203 | ASSERT((!stream.fail()) || (count != 0),
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| 204 | "ValueStorage::queryCurrentValue() - atomic number is missing!");
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| 205 | if (!stream.fail()) {
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| 206 | elemental = World::getInstance().getPeriode()->FindElement(Z);
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| 207 | if (elemental != NULL)
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| 208 | _T.push_back(elemental);
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| 209 | Z = -1;
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| 210 | ++count;
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| 211 | }
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| [e4afb4] | 212 | }
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| 213 | } else
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| 214 | throw IllegalTypeException(__FILE__,__LINE__);
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| [4885f85] | 215 | }
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| 216 |
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| [e4afb4] | 217 | void ValueStorage::queryCurrentValue(const char * name, std::vector<const molecule *>&_T)
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| 218 | {
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| 219 | int molID = -1;
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| [78bb14] | 220 | size_t count = 0;
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| [e4afb4] | 221 | molecule *mol = NULL;
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| 222 | if (typeid( std::vector<const molecule *> ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 223 | if (CurrentValueMap.find(name) == CurrentValueMap.end())
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| 224 | throw MissingValueException(__FILE__, __LINE__);
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| 225 | std::istringstream stream(CurrentValueMap[name]);
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| 226 | CurrentValueMap.erase(name);
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| 227 | while (!stream.fail()) {
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| 228 | stream >> molID >> ws;
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| [78bb14] | 229 | ASSERT((!stream.fail()) || (count != 0),
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| 230 | "ValueStorage::queryCurrentValue() - molecule is missing id!");
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| 231 | if (!stream.fail()) {
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| 232 | mol = World::getInstance().getMolecule(MoleculeById(molID));
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| 233 | if (mol != NULL)
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| 234 | _T.push_back(mol);
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| 235 | molID = -1;
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| 236 | mol = NULL;
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| 237 | ++count;
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| 238 | }
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| [e4afb4] | 239 | }
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| 240 | } else
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| 241 | throw IllegalTypeException(__FILE__,__LINE__);
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| [9d33ba] | 242 | }
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| 243 |
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| [e4afb4] | 244 | void ValueStorage::queryCurrentValue(const char * name, boost::filesystem::path&_T)
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| 245 | {
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| 246 | std::string tmp;
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| 247 | if (typeid( boost::filesystem::path ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 248 | if (CurrentValueMap.find(name) == CurrentValueMap.end())
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| 249 | throw MissingValueException(__FILE__, __LINE__);
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| 250 | std::istringstream stream(CurrentValueMap[name]);
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| 251 | CurrentValueMap.erase(name);
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| [78bb14] | 252 | stream >> tmp >> ws;
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| 253 | ASSERT(!stream.fail(),
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| 254 | "ValueStorage::queryCurrentValue() - boost::filesystem::path is missing!");
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| 255 | _T = tmp;
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| [e4afb4] | 256 | } else
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| 257 | throw IllegalTypeException(__FILE__,__LINE__);
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| [4885f85] | 258 | }
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| 259 |
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| [e4afb4] | 260 | void ValueStorage::setCurrentValue(const char * name, const atom * &_T)
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| 261 | {
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| 262 | if (typeid( const atom *) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 263 | std::ostringstream stream;
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| 264 | stream << _T->getId();
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| 265 | CurrentValueMap[name] = stream.str();
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| 266 | } else
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| 267 | throw IllegalTypeException(__FILE__,__LINE__);
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| 268 | }
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| 269 |
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| 270 | void ValueStorage::setCurrentValue(const char * name, const element * &_T)
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| 271 | {
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| 272 | if (typeid( const element *) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 273 | std::ostringstream stream;
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| 274 | stream << _T->getAtomicNumber();
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| 275 | CurrentValueMap[name] = stream.str();
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| 276 | } else
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| 277 | throw IllegalTypeException(__FILE__,__LINE__);
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| 278 | }
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| 279 |
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| 280 | void ValueStorage::setCurrentValue(const char * name, const molecule * &_T)
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| 281 | {
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| 282 | if (typeid( const molecule *) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 283 | std::ostringstream stream;
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| 284 | stream << _T->getId();
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| 285 | CurrentValueMap[name] = stream.str();
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| 286 | } else
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| 287 | throw IllegalTypeException(__FILE__,__LINE__);
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| 288 | }
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| 289 |
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| 290 | void ValueStorage::setCurrentValue(const char * name, class Box &_T)
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| 291 | {
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| [cca9ef] | 292 | const RealSpaceMatrix &M = _T.getM();
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| [e4afb4] | 293 | if (typeid( Box ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 294 | std::ostringstream stream;
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| 295 | stream << M.at(0,0) << " ";
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| 296 | stream << M.at(0,1) << " ";
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| 297 | stream << M.at(0,2) << " ";
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| 298 | stream << M.at(1,1) << " ";
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| 299 | stream << M.at(1,2) << " ";
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| 300 | stream << M.at(2,2) << " ";
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| 301 | CurrentValueMap[name] = stream.str();
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| 302 | } else
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| 303 | throw IllegalTypeException(__FILE__,__LINE__);
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| 304 | }
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| 305 |
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| 306 | void ValueStorage::setCurrentValue(const char * name, class Vector &_T)
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| 307 | {
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| 308 | if (typeid( Vector ) == *(OptionRegistry_instance.getOptionByName(name)->getType())){
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| 309 | std::ostringstream stream;
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| 310 | stream << _T[0] << " ";
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| 311 | stream << _T[1] << " ";
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| 312 | stream << _T[2] << " ";
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| 313 | CurrentValueMap[name] = stream.str();
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| 314 | } else if (typeid( BoxVector ) == *(OptionRegistry_instance.getOptionByName(name)->getType())){
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| 315 | std::ostringstream stream;
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| 316 | stream << _T[0] << " ";
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| 317 | stream << _T[1] << " ";
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| 318 | stream << _T[2] << " ";
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| 319 | CurrentValueMap[name] = stream.str();
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| 320 | } else
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| 321 | throw IllegalTypeException(__FILE__,__LINE__);
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| 322 | }
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| 323 |
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| [0275ad] | 324 | void ValueStorage::setCurrentValue(const char * name, class RandomNumberDistribution_Parameters &_T)
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| 325 | {
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| 326 | if (typeid( RandomNumberDistribution_Parameters ) == *(OptionRegistry_instance.getOptionByName(name)->getType())){
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| 327 | std::ostringstream stream;
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| 328 | stream << _T;
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| 329 | CurrentValueMap[name] = stream.str();
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| 330 | DoLog(0) && (Log() << Verbose(0) << "ValueStorage::setCurrentValue() for "+toString(name)+" to "+stream.str()+"." << std::endl);
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| 331 | } else
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| 332 | throw IllegalTypeException(__FILE__,__LINE__);
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| 333 | }
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| 334 |
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| [e4afb4] | 335 | void ValueStorage::setCurrentValue(const char * name, std::vector<const atom *>&_T)
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| 336 | {
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| 337 | if (typeid( std::vector<const atom *> ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 338 | std::ostringstream stream;
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| 339 | for (std::vector<const atom *>::const_iterator iter = _T.begin(); iter != _T.end(); ++iter) {
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| 340 | stream << (*iter)->getId() << " ";
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| 341 | }
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| 342 | CurrentValueMap[name] = stream.str();
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| 343 | } else
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| 344 | throw IllegalTypeException(__FILE__,__LINE__);
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| 345 | }
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| 346 |
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| 347 | void ValueStorage::setCurrentValue(const char * name, std::vector<const element *>&_T)
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| 348 | {
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| 349 | if (typeid( std::vector<const element *> ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 350 | std::ostringstream stream;
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| 351 | for (std::vector<const element *>::const_iterator iter = _T.begin(); iter != _T.end(); ++iter) {
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| 352 | stream << (*iter)->getAtomicNumber() << " ";
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| 353 | }
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| 354 | CurrentValueMap[name] = stream.str();
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| 355 | } else
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| 356 | throw IllegalTypeException(__FILE__,__LINE__);
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| 357 | }
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| 358 |
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| 359 | void ValueStorage::setCurrentValue(const char * name, std::vector<const molecule *>&_T)
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| 360 | {
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| 361 | if (typeid( std::vector<const molecule *> ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 362 | std::ostringstream stream;
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| 363 | for (std::vector<const molecule *>::const_iterator iter = _T.begin(); iter != _T.end(); ++iter) {
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| 364 | stream << (*iter)->getId() << " ";
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| 365 | }
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| 366 | CurrentValueMap[name] = stream.str();
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| 367 | } else
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| 368 | throw IllegalTypeException(__FILE__,__LINE__);
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| 369 | }
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| 370 |
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| 371 | void ValueStorage::setCurrentValue(const char * name, boost::filesystem::path &_T)
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| 372 | {
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| 373 | if (typeid( boost::filesystem::path ) == *(OptionRegistry_instance.getOptionByName(name)->getType())) {
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| 374 | std::ostringstream stream;
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| 375 | stream << _T.string();
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| 376 | CurrentValueMap[name] = stream.str();
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| 377 | } else
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| 378 | throw IllegalTypeException(__FILE__,__LINE__);
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| 379 | }
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| 380 |
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| 381 | const std::string ValueStorage::getCurrentValue(std::string actionname) {
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| 382 | return CurrentValueMap[actionname];
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| [4885f85] | 383 | }
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| 384 |
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| [75dc28] | 385 | CONSTRUCT_SINGLETON(ValueStorage)
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