1 | /*
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2 | * UndoRedoHelpers.hpp
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3 | *
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4 | * Created on: Apr 5, 2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef UNDOREDOHELPERS_HPP_
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9 | #define UNDOREDOHELPERS_HPP_
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10 |
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11 |
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12 | // include config.h
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13 | #ifdef HAVE_CONFIG_H
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14 | #include <config.h>
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15 | #endif
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16 |
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17 | #include <vector>
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18 |
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19 | #include "Atom/AtomicInfo.hpp"
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20 | #include "Bond/BondInfo.hpp"
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21 | #include "WorldTime.hpp"
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22 |
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23 | namespace MoleCuilder {
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24 |
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25 | /** Adds removed atoms back to the world whose state is stored as AtomicInfo.
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26 | *
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27 | * @param atoms vector of atomicInfo
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28 | * @return restoral was successful, at least atom could not be restored.
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29 | */
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30 | bool AddAtomsFromAtomicInfo(const std::vector<AtomicInfo> &atoms);
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31 |
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32 | /** Adds removed molecules with their atoms back to the world.
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33 | *
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34 | * @param mol_atoms map of molecules with ids and their atoms as AtomicInfo
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35 | * \return true - restoral was successful, at least one atom or molecule could not be restored
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36 | */
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37 | bool AddMoleculesFromAtomicInfo(std::map< moleculeId_t, std::vector<AtomicInfo> > &mol_atoms);
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38 |
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39 | /** Removes atoms whose state information is stored as AtomicInfo.
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40 | *
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41 | * @param atoms vector of atomicInfo
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42 | */
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43 | void RemoveAtomsFromAtomicInfo(std::vector<AtomicInfo> &atoms);
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44 |
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45 | /** Stores the required bond information in for all \a atoms in \a bonds.
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46 | *
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47 | * @param atoms atoms whose bonds to store
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48 | * @param bonds vector with bond information on return
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49 | */
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50 | void StoreBondInformationFromAtoms(
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51 | const std::vector<const atom*> &atoms,
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52 | std::vector<BondInfo> &bonds);
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53 |
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54 | /** Recreates bonds from information stored in \a bonds.
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55 | *
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56 | * @param bonds bond state information
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57 | * @return true - all bonds restored, false - at least one bond could not be restored
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58 | */
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59 | bool AddBondsFromBondInfo(const std::vector< BondInfo > &bonds);
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60 |
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61 | /** Sets atoms to state information stored as AtomicInfo.
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62 | *
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63 | * @param movedatoms vector of atomicInfo
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64 | * @param _step set state information for given world time
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65 | */
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66 | void SetAtomsFromAtomicInfo(
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67 | const std::vector<AtomicInfo> &_movedatoms,
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68 | const unsigned int _step = WorldTime::getTime());
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69 |
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70 | /** Selects all atoms inside the given vector
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71 | *
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72 | * @param movedatoms vector of atomicInfo
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73 | */
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74 | void SelectAtomsFromAtomicInfo(const std::vector<AtomicInfo> &_movedatoms);
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75 |
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76 | /** Helper function to allow setting arbitrary atom vectorial information via some
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77 | * \a setter function.
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78 | *
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79 | * @param movedatoms atoms whose info to change
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80 | * @param MovedToVector vector with old vectorial information
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81 | */
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82 | void ResetByFunction(
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83 | const std::vector<AtomicInfo> &movedatoms,
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84 | const std::vector<Vector> &MovedToVector,
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85 | boost::function<void(atom *, const Vector&)> &setter);
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86 |
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87 | /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms
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88 | * to position in \a MovedToVector.
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89 | *
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90 | * @param movedatoms atoms whose position to change
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91 | * @param MovedToVector vector with old positions
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92 | */
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93 | void ResetAtomPosition(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &MovedToVector);
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94 |
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95 | /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms
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96 | * to position in \a MovedToVector.
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97 | *
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98 | * @param movedatoms atoms whose position to change
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99 | * @param VelocityVector vector with old velocities
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100 | */
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101 | void ResetAtomVelocity(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &VelocityVector);
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102 |
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103 | /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms
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104 | * to position in \a MovedToVector.
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105 | *
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106 | * @param movedatoms atoms whose position to change
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107 | * @param ForceVector vector with old forces
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108 | */
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109 | void ResetAtomForce(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &ForceVector);
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110 |
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111 | /** Remove all molecules identified by their ids given in \a ids.
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112 | *
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113 | * @param ids vector of molecular ids to remove
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114 | */
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115 | void RemoveMoleculesWithAtomsByIds(const std::vector<moleculeId_t> &ids);
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116 |
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117 | /** Removes the time steps in given interval for all \a movedatoms.
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118 | *
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119 | * @param movedatoms atoms whose steps in [\a _firststep, \a _laststep] in time to remove
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120 | * @param _firststep first step in interval to be removed
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121 | * @param _laststep last step in interval to be removed
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122 | */
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123 | void removeSteps(
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124 | const std::vector<atomId_t> &movedatoms,
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125 | const unsigned int _firststep,
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126 | const unsigned int _laststep);
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127 |
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128 | /** Adds another time step to all \a movedatoms.
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129 | *
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130 | * Note that the time step is initialized to zero.
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131 | *
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132 | * @param _ids atoms whose last step in time to remove
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133 | * @param _step which trajectory to insert/assign
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134 | */
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135 | void addNewStep(const std::vector<atomId_t> &_ids, const unsigned int _step);
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136 |
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137 | /** Adds another time step to all \a movedatoms.
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138 | *
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139 | * Note that the time step is initialized to zero. This gives you a chance
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140 | * to set the time step and call setAtomsFromAtomicInfo() yourself.
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141 | *
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142 | * @param _movedatoms atoms whose last step in time to remove
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143 | * @param _step which trajectory to insert/assign
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144 | */
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145 | void addNewStep(const std::vector<AtomicInfo> &_movedatoms, const unsigned int _step);
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146 |
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147 | /** Helper function to extract id information from vector of AtomicInfo.
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148 | *
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149 | * @param movedatoms atoms whose ids to extract
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150 | */
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151 | std::vector<atomId_t> getIdsFromAtomicInfo(const std::vector<AtomicInfo> &movedatoms);
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152 | }
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153 |
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154 |
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155 |
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156 | #endif /* UNDOREDOHELPERS_HPP_ */
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