| 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 |
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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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| 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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| 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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| 57 | void SetAtomsFromAtomicInfo(const std::vector<AtomicInfo> &_movedatoms);
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| 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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| 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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| 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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| 83 |
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| 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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| 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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| 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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| 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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