| [57dd40] | 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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| [af9be32] | 20 | #include "Bond/BondInfo.hpp" | 
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| [57dd40] | 21 |  | 
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|  | 22 | namespace MoleCuilder { | 
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|  | 23 |  | 
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|  | 24 | /** Adds removed atoms back to the world whose state is stored as AtomicInfo. | 
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|  | 25 | * | 
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|  | 26 | * @param atoms vector of atomicInfo | 
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|  | 27 | * @return restoral was successful, at least atom could not be restored. | 
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|  | 28 | */ | 
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|  | 29 | bool AddAtomsFromAtomicInfo(std::vector<AtomicInfo> &atoms); | 
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|  | 30 |  | 
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|  | 31 | /** Removes atoms whose state information is stored as AtomicInfo. | 
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|  | 32 | * | 
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|  | 33 | * @param atoms vector of atomicInfo | 
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|  | 34 | */ | 
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|  | 35 | void RemoveAtomsFromAtomicInfo(std::vector<AtomicInfo> &atoms); | 
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|  | 36 |  | 
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| [af9be32] | 37 | /** Stores the required bond information in for all \a atoms in \a bonds. | 
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|  | 38 | * | 
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|  | 39 | * @param atoms atoms whose bonds to store | 
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|  | 40 | * @param bonds vector with bond information on return | 
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|  | 41 | */ | 
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|  | 42 | void StoreBondInformationFromAtoms( | 
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|  | 43 | const std::vector<const atom*> &atoms, | 
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|  | 44 | std::vector<BondInfo> &bonds); | 
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|  | 45 |  | 
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|  | 46 | /** Recreates bonds from information stored in \a bonds. | 
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|  | 47 | * | 
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|  | 48 | * @param bonds bond state information | 
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|  | 49 | * @return true - all bonds restored, false - at least one bond could not be restored | 
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|  | 50 | */ | 
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|  | 51 | bool AddBondsFromBondInfo(const std::vector< BondInfo > &bonds); | 
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|  | 52 |  | 
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| [57dd40] | 53 | /** Sets atoms to state information stored as AtomicInfo. | 
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|  | 54 | * | 
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|  | 55 | * @param movedatoms vector of atomicInfo | 
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|  | 56 | */ | 
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| [7e51e1] | 57 | void SetAtomsFromAtomicInfo(const std::vector<AtomicInfo> &_movedatoms); | 
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| [57dd40] | 58 |  | 
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|  | 59 | /** Selects all atoms inside the given vector | 
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|  | 60 | * | 
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|  | 61 | * @param movedatoms vector of atomicInfo | 
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|  | 62 | */ | 
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| [7e51e1] | 63 | void SelectAtomsFromAtomicInfo(const std::vector<AtomicInfo> &_movedatoms); | 
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|  | 64 |  | 
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|  | 65 | /** Helper function to allow setting arbitrary atom vectorial information via some | 
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|  | 66 | * \a setter function. | 
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|  | 67 | * | 
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|  | 68 | * @param movedatoms atoms whose info to change | 
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|  | 69 | * @param MovedToVector vector with old vectorial information | 
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|  | 70 | */ | 
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|  | 71 | void ResetByFunction( | 
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|  | 72 | const std::vector<AtomicInfo> &movedatoms, | 
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|  | 73 | const std::vector<Vector> &MovedToVector, | 
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|  | 74 | boost::function<void(atom *, const Vector&)> &setter); | 
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| [57dd40] | 75 |  | 
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|  | 76 | /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms | 
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|  | 77 | *  to position in \a MovedToVector. | 
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|  | 78 | * | 
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|  | 79 | * @param movedatoms atoms whose position to change | 
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|  | 80 | * @param MovedToVector vector with old positions | 
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|  | 81 | */ | 
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|  | 82 | void ResetAtomPosition(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &MovedToVector); | 
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| [8ea3e7] | 83 |  | 
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| [7e51e1] | 84 | /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms | 
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|  | 85 | *  to position in \a MovedToVector. | 
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|  | 86 | * | 
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|  | 87 | * @param movedatoms atoms whose position to change | 
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|  | 88 | * @param VelocityVector vector with old velocities | 
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|  | 89 | */ | 
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|  | 90 | void ResetAtomVelocity(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &VelocityVector); | 
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|  | 91 |  | 
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|  | 92 | /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms | 
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|  | 93 | *  to position in \a MovedToVector. | 
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|  | 94 | * | 
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|  | 95 | * @param movedatoms atoms whose position to change | 
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|  | 96 | * @param ForceVector vector with old forces | 
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|  | 97 | */ | 
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|  | 98 | void ResetAtomForce(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &ForceVector); | 
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|  | 99 |  | 
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| [8ea3e7] | 100 | /** Remove all molecules identified by their ids given in \a ids. | 
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|  | 101 | * | 
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|  | 102 | * @param ids vector of molecular ids to remove | 
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|  | 103 | */ | 
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|  | 104 | void RemoveMoleculesWithAtomsByIds(const std::vector<moleculeId_t> &ids); | 
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| [7e51e1] | 105 |  | 
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|  | 106 | /** Removes the last time step for all \a movedatoms | 
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|  | 107 | * | 
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|  | 108 | * @param movedatoms atoms whose last step in time to remove | 
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|  | 109 | */ | 
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|  | 110 | void removeLastStep(const std::vector<atomId_t> &movedatoms); | 
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|  | 111 |  | 
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|  | 112 | /** Adds another time step to all \a movedatoms. | 
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|  | 113 | * | 
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|  | 114 | * Note that the time step is initialized to zero. | 
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|  | 115 | * | 
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|  | 116 | * @param _ids atoms whose last step in time to remove | 
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|  | 117 | */ | 
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|  | 118 | void addNewStep(const std::vector<atomId_t> &_ids); | 
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|  | 119 |  | 
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|  | 120 | /** Adds another time step to all \a movedatoms. | 
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|  | 121 | * | 
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|  | 122 | * Note that the time step is initialized to zero. This gives you a chance | 
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|  | 123 | * to set the time step and call setAtomsFromAtomicInfo() yourself. | 
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|  | 124 | * | 
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|  | 125 | * @param _movedatoms atoms whose last step in time to remove | 
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|  | 126 | */ | 
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|  | 127 | void addNewStep(const std::vector<AtomicInfo> &_movedatoms); | 
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|  | 128 |  | 
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|  | 129 | /** Helper function to extract id information from vector of AtomicInfo. | 
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|  | 130 | * | 
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|  | 131 | * @param movedatoms atoms whose ids to extract | 
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|  | 132 | */ | 
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|  | 133 | std::vector<atomId_t> getIdsFromAtomicInfo(const std::vector<AtomicInfo> &movedatoms); | 
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| [57dd40] | 134 | } | 
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|  | 135 |  | 
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|  | 136 |  | 
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|  | 137 |  | 
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|  | 138 | #endif /* UNDOREDOHELPERS_HPP_ */ | 
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