1 | /** \file molecule.hpp
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2 | *
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3 | * Class definitions of atom and molecule, element and periodentafel
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4 | */
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5 |
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6 | #ifndef MOLECULES_HPP_
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7 | #define MOLECULES_HPP_
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8 |
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9 | using namespace std;
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10 |
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11 | /*********************************************** includes ***********************************/
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12 |
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13 | // GSL headers
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14 | #include <gsl/gsl_eigen.h>
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15 | #include <gsl/gsl_heapsort.h>
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16 | #include <gsl/gsl_linalg.h>
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17 | #include <gsl/gsl_matrix.h>
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18 | #include <gsl/gsl_multimin.h>
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19 | #include <gsl/gsl_vector.h>
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20 | #include <gsl/gsl_randist.h>
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21 |
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22 | //// STL headers
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23 | #include <map>
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24 | #include <set>
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25 | #include <deque>
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26 | #include <list>
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27 | #include <vector>
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28 |
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29 | #include <string>
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30 |
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31 | #include "defs.hpp"
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32 | #include "graph.hpp"
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33 | #include "stackclass.hpp"
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34 | #include "tesselation.hpp"
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35 | #include "Patterns/Observer.hpp"
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36 | #include "Patterns/ObservedIterator.hpp"
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37 | #include "Patterns/Cacheable.hpp"
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38 |
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39 | #include "Descriptors/MoleculeDescriptor_impl.hpp"
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40 |
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41 | /****************************************** forward declarations *****************************/
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42 |
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43 | class atom;
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44 | class bond;
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45 | class BondedParticle;
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46 | class BondGraph;
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47 | class element;
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48 | class ForceMatrix;
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49 | class LinkedCell;
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50 | class molecule;
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51 | class MoleculeLeafClass;
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52 | class MoleculeListClass;
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53 | class periodentafel;
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54 | class Vector;
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55 |
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56 | /******************************** Some definitions for easier reading **********************************/
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57 |
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58 | #define MoleculeList list <molecule *>
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59 | #define MoleculeListTest pair <MoleculeList::iterator, bool>
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60 |
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61 | #define DistancePair pair < double, atom* >
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62 | #define DistanceMap multimap < double, atom* >
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63 | #define DistanceTestPair pair < DistanceMap::iterator, bool>
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64 |
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65 |
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66 | /************************************* Class definitions ****************************************/
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67 |
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68 | /** Structure to contain parameters needed for evaluation of constraint potential.
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69 | */
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70 | struct EvaluatePotential
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71 | {
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72 | int startstep; //!< start configuration (MDStep in atom::trajectory)
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73 | int endstep; //!< end configuration (MDStep in atom::trajectory)
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74 | atom **PermutationMap; //!< gives target ptr for each atom, array of size molecule::AtomCount (this is "x" in \f$ V^{con}(x) \f$ )
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75 | DistanceMap **DistanceList; //!< distance list of each atom to each atom
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76 | DistanceMap::iterator *StepList; //!< iterator to ascend through NearestNeighbours \a **DistanceList
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77 | int *DoubleList; //!< count of which sources want to move to this target, basically the injective measure (>1 -> not injective)
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78 | DistanceMap::iterator *DistanceIterators; //!< marks which was the last picked target as injective candidate with smallest distance
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79 | bool IsAngstroem; //!< whether coordinates are in angstroem (true) or bohrradius (false)
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80 | double *PenaltyConstants; //!< penalty constant in front of each term
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81 | };
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82 |
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83 | #define MaxThermostats 6 //!< maximum number of thermostat entries in Ions#ThermostatNames and Ions#ThermostatImplemented
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84 | enum thermostats { None, Woodcock, Gaussian, Langevin, Berendsen, NoseHoover }; //!< Thermostat names for output
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85 |
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86 |
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87 | /** The complete molecule.
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88 | * Class incorporates number of types
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89 | */
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90 | class molecule : public PointCloud , public Observable {
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91 | friend molecule *NewMolecule();
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92 | friend void DeleteMolecule(molecule *);
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93 |
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94 | public:
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95 | typedef std::set<atom*> atomSet;
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96 | typedef ObservedIterator<atomSet> iterator;
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97 | typedef atomSet::const_iterator const_iterator;
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98 |
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99 | const periodentafel * const elemente; //!< periodic table with each element
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100 | // old deprecated atom handling
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101 | //atom *start; //!< start of atom list
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102 | //atom *end; //!< end of atom list
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103 | //bond *first; //!< start of bond list
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104 | //bond *last; //!< end of bond list
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105 | int MDSteps; //!< The number of MD steps in Trajectories
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106 | //int AtomCount; //!< number of atoms, brought up-to-date by CountAtoms()
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107 | int BondCount; //!< number of atoms, brought up-to-date by CountBonds()
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108 | int ElementCount; //!< how many unique elements are therein
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109 | int ElementsInMolecule[MAX_ELEMENTS]; //!< list whether element (sorted by atomic number) is alread present or not
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110 | mutable int NoNonHydrogen; //!< number of non-hydrogen atoms in molecule
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111 | mutable int NoNonBonds; //!< number of non-hydrogen bonds in molecule
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112 | mutable int NoCyclicBonds; //!< number of cyclic bonds in molecule, by DepthFirstSearchAnalysis()
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113 | double BondDistance; //!< typical bond distance used in CreateAdjacencyList() and furtheron
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114 | bool ActiveFlag; //!< in a MoleculeListClass used to discern active from inactive molecules
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115 | Vector Center; //!< Center of molecule in a global box
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116 | int IndexNr; //!< index of molecule in a MoleculeListClass
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117 | char name[MAXSTRINGSIZE]; //!< arbitrary name
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118 |
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119 | private:
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120 | Cacheable<string> formula;
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121 | Cacheable<int> AtomCount;
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122 | moleculeId_t id;
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123 | atomSet atoms; //<!set of atoms
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124 | protected:
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125 | //void CountAtoms();
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126 | /**
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127 | * this iterator type should be used for internal variables, \
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128 | * since it will not lock
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129 | */
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130 | typedef atomSet::iterator internal_iterator;
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131 |
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132 |
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133 | molecule(const periodentafel * const teil);
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134 | virtual ~molecule();
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135 |
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136 |
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137 | public:
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138 | //getter and setter
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139 | const std::string getName();
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140 | int getAtomCount() const;
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141 | int doCountAtoms();
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142 | moleculeId_t getId();
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143 | void setId(moleculeId_t);
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144 | void setName(const std::string);
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145 | const std::string getFormula();
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146 | std::string calcFormula();
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147 |
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148 | iterator begin();
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149 | const_iterator begin() const;
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150 | iterator end();
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151 | const_iterator end() const;
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152 | bool empty() const;
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153 | size_t size() const;
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154 | const_iterator erase( const_iterator loc );
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155 | const_iterator erase( atom *& key );
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156 | const_iterator find ( atom *& key ) const;
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157 | pair<iterator,bool> insert ( atom * const key );
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158 |
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159 |
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160 | // re-definition of virtual functions from PointCloud
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161 | const char * const GetName() const;
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162 | Vector *GetCenter() const ;
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163 | TesselPoint *GetPoint() const ;
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164 | int GetMaxId() const;
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165 | void GoToNext() const ;
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166 | void GoToFirst() const ;
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167 | bool IsEmpty() const ;
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168 | bool IsEnd() const ;
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169 |
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170 | // templates for allowing global manipulation of all vectors
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171 | template <typename res> void ActOnAllVectors( res (Vector::*f)() ) const;
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172 | template <typename res> void ActOnAllVectors( res (Vector::*f)() const) const;
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173 | template <typename res, typename T> void ActOnAllVectors( res (Vector::*f)(T), T t ) const;
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174 | template <typename res, typename T> void ActOnAllVectors( res (Vector::*f)(T) const, T t ) const;
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175 | template <typename res, typename T> void ActOnAllVectors( res (Vector::*f)(T&), T &t ) const;
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176 | template <typename res, typename T> void ActOnAllVectors( res (Vector::*f)(T&) const, T &t ) const;
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177 | template <typename res, typename T, typename U> void ActOnAllVectors( res (Vector::*f)(T, U), T t, U u ) const;
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178 | template <typename res, typename T, typename U> void ActOnAllVectors( res (Vector::*f)(T, U) const, T t, U u ) const;
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179 | template <typename res, typename T, typename U, typename V> void ActOnAllVectors( res (Vector::*f)(T, U, V), T t, U u, V v) const;
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180 | template <typename res, typename T, typename U, typename V> void ActOnAllVectors( res (Vector::*f)(T, U, V) const, T t, U u, V v) const;
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181 |
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182 | // templates for allowing global manipulation of molecule with each atom as single argument
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183 | template <typename res> void ActWithEachAtom( res (molecule::*f)(atom *) ) const;
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184 | template <typename res> void ActWithEachAtom( res (molecule::*f)(atom *) const) const;
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185 |
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186 | // templates for allowing global copying of molecule with each atom as single argument
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187 | template <typename res> void ActOnCopyWithEachAtom( res (molecule::*f)(atom *) , molecule *copy) const;
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188 | template <typename res> void ActOnCopyWithEachAtom( res (molecule::*f)(atom *) const, molecule *copy) const;
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189 |
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190 | // templates for allowing global manipulation of all atoms
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191 | template <typename res, typename typ> void ActOnAllAtoms( res (typ::*f)() ) const;
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192 | template <typename res, typename typ> void ActOnAllAtoms( res (typ::*f)() const) const;
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193 | template <typename res, typename typ, typename T> void ActOnAllAtoms( res (typ::*f)(T), T t ) const;
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194 | template <typename res, typename typ, typename T> void ActOnAllAtoms( res (typ::*f)(T) const, T t ) const;
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195 | template <typename res, typename typ, typename T, typename U> void ActOnAllAtoms( res (typ::*f)(T, U), T t, U u ) const;
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196 | template <typename res, typename typ, typename T, typename U> void ActOnAllAtoms( res (typ::*f)(T, U) const, T t, U u ) const;
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197 | template <typename res, typename typ, typename T, typename U, typename V> void ActOnAllAtoms( res (typ::*f)(T, U, V), T t, U u, V v) const;
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198 | template <typename res, typename typ, typename T, typename U, typename V> void ActOnAllAtoms( res (typ::*f)(T, U, V) const, T t, U u, V v) const;
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199 | template <typename res, typename typ, typename T, typename U, typename V, typename W> void ActOnAllAtoms( res (typ::*f)(T, U, V, W), T t, U u, V v, W w) const;
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200 | template <typename res, typename typ, typename T, typename U, typename V, typename W> void ActOnAllAtoms( res (typ::*f)(T, U, V, W) const, T t, U u, V v, W w) const;
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201 |
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202 | // templates for allowing conditional global copying of molecule with each atom as single argument
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203 | template <typename res> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) () ) const;
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204 | template <typename res> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) () const ) const;
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205 | template <typename res> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const , molecule *copy, bool (atom::*condition) () ) const;
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206 | template <typename res> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const , molecule *copy, bool (atom::*condition) () const ) const;
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207 | template <typename res, typename T> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T), T t ) const;
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208 | template <typename res, typename T> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T) const, T t ) const;
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209 | template <typename res, typename T> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const , molecule *copy, bool (atom::*condition) (T), T t ) const;
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210 | template <typename res, typename T> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const , molecule *copy, bool (atom::*condition) (T) const, T t ) const;
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211 | template <typename res, typename T, typename U> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T, U), T t, U u ) const;
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212 | template <typename res, typename T, typename U> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T, U) const, T t, U u ) const;
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213 | template <typename res, typename T, typename U> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const , molecule *copy, bool (atom::*condition) (T, U), T t, U u ) const;
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214 | template <typename res, typename T, typename U> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const , molecule *copy, bool (atom::*condition) (T, U) const, T t, U u ) const;
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215 | template <typename res, typename T, typename U, typename V> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T, U, V), T t, U u, V v ) const;
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216 | template <typename res, typename T, typename U, typename V> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T, U, V) const, T t, U u, V v ) const;
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217 | template <typename res, typename T, typename U, typename V> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const , molecule *copy, bool (atom::*condition) (T, U, V), T t, U u, V v ) const;
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218 | template <typename res, typename T, typename U, typename V> void ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const , molecule *copy, bool (atom::*condition) (T, U, V) const, T t, U u, V v ) const;
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219 |
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220 | // templates for allowing global manipulation of an array with one entry per atom
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221 | void SetIndexedArrayForEachAtomTo ( atom **array, int ParticleInfo::* index) const;
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222 | template <typename T> void SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::* index, void (*Setor)(T *, T *)) const;
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223 | template <typename T> void SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::* index, void (*Setor)(T *, T *), T t) const;
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224 | template <typename T> void SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::* index, void (*Setor)(T *, T *), T *t) const;
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225 | template <typename T> void SetIndexedArrayForEachAtomTo ( T *array, int element::* index, void (*Setor)(T *, T *)) const;
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226 | template <typename T> void SetIndexedArrayForEachAtomTo ( T *array, int element::* index, void (*Setor)(T *, T *), T t) const;
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227 | template <typename T> void SetIndexedArrayForEachAtomTo ( T *array, int element::* index, void (*Setor)(T *, T *), T *t) const;
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228 | template <typename T, typename typ> void SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, T (atom::*Setor)(typ &), typ atom::*value) const;
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229 | template <typename T, typename typ> void SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, T (atom::*Setor)(typ &) const, typ atom::*value) const;
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230 | template <typename T, typename typ> void SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, T (atom::*Setor)(typ &), typ &vect ) const;
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231 | template <typename T, typename typ> void SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, T (atom::*Setor)(typ &) const, typ &vect ) const;
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232 |
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233 | // templates for allowing global manipulation of each atom by entries in an array
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234 | template <typename T, typename typ, typename typ2> void SetAtomValueToIndexedArray ( T *array, int typ::*index, T typ2::*value ) const;
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235 | template <typename T, typename typ> void SetAtomValueToValue ( T value, T typ::*ptr ) const;
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236 |
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237 | template <typename res, typename typ> res SumPerAtom(res (typ::*f)() ) const;
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238 | template <typename res, typename typ> res SumPerAtom(res (typ::*f)() const ) const;
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239 | template <typename res, typename typ, typename T> res SumPerAtom(res (typ::*f)(T) , T t ) const;
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240 | template <typename res, typename typ, typename T> res SumPerAtom(res (typ::*f)(T) const, T t ) const;
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241 |
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242 | /// remove atoms from molecule.
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243 | bool AddAtom(atom *pointer);
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244 | bool RemoveAtom(atom *pointer);
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245 | bool UnlinkAtom(atom *pointer);
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246 | bool CleanupMolecule();
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247 |
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248 | /// Add/remove atoms to/from molecule.
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249 | atom * AddCopyAtom(atom *pointer);
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250 | bool AddXYZFile(string filename);
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251 | bool AddHydrogenReplacementAtom(bond *Bond, atom *BottomOrigin, atom *TopOrigin, atom *TopReplacement, bool IsAngstroem);
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252 | bond * AddBond(atom *first, atom *second, int degree = 1);
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253 | bool RemoveBond(bond *pointer);
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254 | bool RemoveBonds(atom *BondPartner);
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255 | bool hasBondStructure();
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256 | unsigned int CountBonds() const;
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257 |
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258 | /// Find atoms.
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259 | atom * FindAtom(int Nr) const;
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260 | atom * AskAtom(string text);
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261 |
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262 | /// Count and change present atoms' coordination.
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263 | void CountElements();
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264 | void CalculateOrbitals(class config &configuration);
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265 | bool CenterInBox();
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266 | bool BoundInBox();
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267 | void CenterEdge(Vector *max);
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268 | void CenterOrigin();
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269 | void CenterPeriodic();
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270 | void CenterAtVector(Vector *newcenter);
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271 | void Translate(const Vector *x);
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272 | void TranslatePeriodically(const Vector *trans);
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273 | void Mirror(const Vector *x);
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274 | void Align(Vector *n);
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275 | void Scale(const double ** const factor);
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276 | void DeterminePeriodicCenter(Vector ¢er);
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277 | Vector * DetermineCenterOfGravity();
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278 | Vector * DetermineCenterOfAll() const;
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279 | Vector * DetermineCenterOfBox() const;
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280 | void SetNameFromFilename(const char *filename);
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281 | void SetBoxDimension(Vector *dim);
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282 | void ScanForPeriodicCorrection();
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283 | bool VerletForceIntegration(char *file, config &configuration);
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284 | void Thermostats(config &configuration, double ActualTemp, int Thermostat);
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285 | void PrincipalAxisSystem(bool DoRotate);
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286 | double VolumeOfConvexEnvelope(bool IsAngstroem);
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287 |
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288 | double ConstrainedPotential(struct EvaluatePotential &Params);
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289 | double MinimiseConstrainedPotential(atom **&permutation, int startstep, int endstep, bool IsAngstroem);
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290 | void EvaluateConstrainedForces(int startstep, int endstep, atom **PermutationMap, ForceMatrix *Force);
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291 | bool LinearInterpolationBetweenConfiguration(int startstep, int endstep, const char *prefix, config &configuration, bool MapByIdentity);
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292 |
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293 | bool CheckBounds(const Vector *x) const;
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294 | void GetAlignvector(struct lsq_params * par) const;
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295 |
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296 | /// Initialising routines in fragmentation
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297 | void CreateAdjacencyListFromDbondFile(ifstream *output);
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298 | void CreateAdjacencyList(double bonddistance, bool IsAngstroem, void (BondGraph::*f)(BondedParticle * const , BondedParticle * const , double &, double &, bool), BondGraph *BG = NULL);
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299 | int CorrectBondDegree() const;
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300 | void OutputBondsList() const;
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301 | void CyclicBondAnalysis() const;
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302 | void OutputGraphInfoPerAtom() const;
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303 | void OutputGraphInfoPerBond() const;
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304 |
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305 |
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306 | // Graph analysis
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307 | MoleculeLeafClass * DepthFirstSearchAnalysis(class StackClass<bond *> *&BackEdgeStack) const;
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308 | void CyclicStructureAnalysis(class StackClass<bond *> *BackEdgeStack, int *&MinimumRingSize) const;
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309 | bool PickLocalBackEdges(atom **ListOfLocalAtoms, class StackClass<bond *> *&ReferenceStack, class StackClass<bond *> *&LocalStack) const;
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310 | bond * FindNextUnused(atom *vertex) const;
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311 | void SetNextComponentNumber(atom *vertex, int nr) const;
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312 | void ResetAllBondsToUnused() const;
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313 | int CountCyclicBonds();
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314 | bool CheckForConnectedSubgraph(KeySet *Fragment);
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315 | string GetColor(enum Shading color) const;
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316 | bond * CopyBond(atom *left, atom *right, bond *CopyBond);
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317 |
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318 |
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319 | molecule *CopyMolecule();
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320 | molecule* CopyMoleculeFromSubRegion(const Vector offset, const double *parallelepiped) const;
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321 |
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322 | /// Fragment molecule by two different approaches:
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323 | int FragmentMolecule(int Order, config *configuration);
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324 | bool CheckOrderAtSite(bool *AtomMask, Graph *GlobalKeySetList, int Order, int *MinimumRingSize, char *path = NULL);
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325 | bool StoreBondsToFile(char *path, char *filename);
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326 | bool StoreAdjacencyToFile(char *path, char *filename);
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327 | bool CheckAdjacencyFileAgainstMolecule(char *path, atom **ListOfAtoms);
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328 | bool ParseOrderAtSiteFromFile(char *path);
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329 | bool StoreOrderAtSiteFile(char *path);
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330 | bool StoreForcesFile(MoleculeListClass *BondFragments, char *path, int *SortIndex);
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331 | bool CreateMappingLabelsToConfigSequence(int *&SortIndex);
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332 | bool CreateFatherLookupTable(atom **&LookupTable, int count = 0);
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333 | void BreadthFirstSearchAdd(molecule *Mol, atom **&AddedAtomList, bond **&AddedBondList, atom *Root, bond *Bond, int BondOrder, bool IsAngstroem);
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334 | /// -# BOSSANOVA
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335 | void FragmentBOSSANOVA(Graph *&FragmentList, KeyStack &RootStack, int *MinimumRingSize);
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336 | int PowerSetGenerator(int Order, struct UniqueFragments &FragmentSearch, KeySet RestrictedKeySet);
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337 | bool BuildInducedSubgraph(const molecule *Father);
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338 | molecule * StoreFragmentFromKeySet(KeySet &Leaflet, bool IsAngstroem);
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339 | void SPFragmentGenerator(struct UniqueFragments *FragmentSearch, int RootDistance, bond **BondsSet, int SetDimension, int SubOrder);
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340 | int LookForRemovalCandidate(KeySet *&Leaf, int *&ShortestPathList);
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341 | int GuesstimateFragmentCount(int order);
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342 |
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343 | // Recognize doubly appearing molecules in a list of them
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344 | int * IsEqualToWithinThreshold(molecule *OtherMolecule, double threshold);
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345 | int * GetFatherSonAtomicMap(molecule *OtherMolecule);
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346 |
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347 | // Output routines.
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348 | bool Output(ofstream * const output);
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349 | bool OutputTrajectories(ofstream * const output);
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350 | void OutputListOfBonds() const;
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351 | bool OutputXYZ(ofstream * const output) const;
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352 | bool OutputTrajectoriesXYZ(ofstream * const output);
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353 | bool Checkout(ofstream * const output) const;
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354 | bool OutputTemperatureFromTrajectories(ofstream * const output, int startstep, int endstep);
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355 |
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356 | // Manipulation routines
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357 | void flipActiveFlag();
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358 |
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359 | private:
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360 | int last_atom; //!< number given to last atom
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361 | mutable internal_iterator InternalPointer; //!< internal pointer for PointCloud
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362 | };
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363 |
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364 | molecule *NewMolecule();
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365 | void DeleteMolecule(molecule* mol);
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366 |
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367 | #include "molecule_template.hpp"
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368 |
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369 | /** A list of \a molecule classes.
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370 | */
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371 | class MoleculeListClass : public Observable {
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372 | public:
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373 | MoleculeList ListOfMolecules; //!< List of the contained molecules
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374 | int MaxIndex;
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375 |
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376 | MoleculeListClass(World *world);
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377 | ~MoleculeListClass();
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378 |
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379 | bool AddHydrogenCorrection(char *path);
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380 | bool StoreForcesFile(char *path, int *SortIndex);
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381 | void insert(molecule *mol);
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382 | void erase(molecule *mol);
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383 | molecule * ReturnIndex(int index);
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384 | bool OutputConfigForListOfFragments(config *configuration, int *SortIndex);
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385 | int NumberOfActiveMolecules();
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386 | void Enumerate(ostream *out);
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387 | void Output(ofstream *out);
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388 | void DissectMoleculeIntoConnectedSubgraphs(const periodentafel * const periode, config * const configuration);
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389 | int CountAllAtoms() const;
|
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390 |
|
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391 | // Methods moved here from the menus
|
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392 | // TODO: more refactoring needed on these methods
|
---|
393 | void flipChosen();
|
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394 | void createNewMolecule(periodentafel *periode);
|
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395 | void loadFromXYZ(periodentafel *periode);
|
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396 | void setMoleculeFilename();
|
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397 | void parseXYZIntoMolecule();
|
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398 | void eraseMolecule();
|
---|
399 |
|
---|
400 |
|
---|
401 | // merging of molecules
|
---|
402 | bool SimpleMerge(molecule *mol, molecule *srcmol);
|
---|
403 | bool SimpleAdd(molecule *mol, molecule *srcmol);
|
---|
404 | bool SimpleMultiMerge(molecule *mol, int *src, int N);
|
---|
405 | bool SimpleMultiAdd(molecule *mol, int *src, int N);
|
---|
406 | bool ScatterMerge(molecule *mol, int *src, int N);
|
---|
407 | bool EmbedMerge(molecule *mol, molecule *srcmol);
|
---|
408 |
|
---|
409 | private:
|
---|
410 | World *world; //!< The world this List belongs to. Needed to avoid deadlocks in the destructor
|
---|
411 | };
|
---|
412 |
|
---|
413 |
|
---|
414 | /** A leaf for a tree of \a molecule class
|
---|
415 | * Wraps molecules in a tree structure
|
---|
416 | */
|
---|
417 | class MoleculeLeafClass {
|
---|
418 | public:
|
---|
419 | molecule *Leaf; //!< molecule of this leaf
|
---|
420 | //MoleculeLeafClass *UpLeaf; //!< Leaf one level up
|
---|
421 | //MoleculeLeafClass *DownLeaf; //!< First leaf one level down
|
---|
422 | MoleculeLeafClass *previous; //!< Previous leaf on this level
|
---|
423 | MoleculeLeafClass *next; //!< Next leaf on this level
|
---|
424 |
|
---|
425 | //MoleculeLeafClass(MoleculeLeafClass *Up, MoleculeLeafClass *Previous);
|
---|
426 | MoleculeLeafClass(MoleculeLeafClass *PreviousLeaf);
|
---|
427 | ~MoleculeLeafClass();
|
---|
428 |
|
---|
429 | bool AddLeaf(molecule *ptr, MoleculeLeafClass *Previous);
|
---|
430 | bool FillBondStructureFromReference(const molecule * const reference, int &FragmentCounter, atom ***&ListOfLocalAtoms, bool FreeList = false);
|
---|
431 | bool FillRootStackForSubgraphs(KeyStack *&RootStack, bool *AtomMask, int &FragmentCounter);
|
---|
432 | bool AssignKeySetsToFragment(molecule *reference, Graph *KeySetList, atom ***&ListOfLocalAtoms, Graph **&FragmentList, int &FragmentCounter, bool FreeList = false);
|
---|
433 | bool FillListOfLocalAtoms(atom ***&ListOfLocalAtoms, const int FragmentCounter, const int GlobalAtomCount, bool &FreeList);
|
---|
434 | void TranslateIndicesToGlobalIDs(Graph **FragmentList, int &FragmentCounter, int &TotalNumberOfKeySets, Graph &TotalGraph);
|
---|
435 | int Count() const;
|
---|
436 | };
|
---|
437 |
|
---|
438 |
|
---|
439 | #endif /*MOLECULES_HPP_*/
|
---|
440 |
|
---|