| Bsoft 2.0.5 Bernard's software package

mol_transform.h
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1
9 #include "Matrix3.h"
10 #include "Transform.h"
11 #include "View.h"
12 #include "rwmolecule.h"
13
14 // Function prototypes
15 int molgroup_coor_shift(Bmolgroup* molgroup, Vector3<double> shift);
16 int mol_coor_shift(Bmolecule* mol, Vector3<double> shift);
17 int molgroup_coor_rotate(Bmolgroup* molgroup, Transform t);
18 int mol_coor_rotate(Bmolecule* mol, Transform t);
19 Bmolgroup* molgroup_rotate_to_view(Bmolgroup* molgroup, View view, Vector3<double> origin, Vector3<double> trans);
20 Bmolgroup* molgroup_rotate_from_view(Bmolgroup* molgroup, View view, Vector3<double> origin, Vector3<double> trans);
21 Bmolecule* mol_rotate_to_view(Bmolecule* mol, View view, Vector3<double> origin, Vector3<double> trans);
22 Bmolecule* mol_rotate_from_view(Bmolecule* mol, View view, Vector3<double> origin, Vector3<double> trans);
23 int molgroup_coor_transform(Bmolgroup* molgroup, Transform t);
24 int mol_coor_transform(Bmolecule* mol, Transform t);
25 int molgroup_coor_invert(Bmolgroup* molgroup, Vector3<double> point);
26 int molgroup_resolve_pbc(Bmolgroup* molgroup);
27 int molgroup_pack_in_periodic_box(Bmolgroup* molgroup);
28 int molgroup_coor_shift_PBC(Bmolgroup* molgroup, Vector3<double> shift);
29 int molgroup_coor_shift_rotate_PBC(Bmolgroup* molgroup, Vector3<double> origin,
30 Matrix3 mat, Vector3<double> shift);
31 int molgroup_shift_to_center_of_mass(Bmolgroup* molgroup);
32 int mol_shift_to_center_of_mass(Bmolecule* mol);
33 int molgroup_place_at_coordinates(Bmolgroup* molgroup, Vector3<double> location);
34
mol_rotate_to_view
Bmolecule * mol_rotate_to_view(Bmolecule *mol, View view, Vector3< double > origin, Vector3< double > trans)
Rotates a molecule to a specified view and translates it afterwards.
Definition: mol_transform.cpp:258
mol_shift_to_center_of_mass
int mol_shift_to_center_of_mass(Bmolecule *mol)
Translates a set of coordinates to the center of mass.
Definition: mol_transform.cpp:645
mol_coor_shift
int mol_coor_shift(Bmolecule *mol, Vector3< double > shift)
Translates a molecule.
Definition: mol_transform.cpp:56
Matrix3
Definition: Matrix3.h:17
Transform.h
Class for a generalized transform object.
molgroup_coor_shift_rotate_PBC
int molgroup_coor_shift_rotate_PBC(Bmolgroup *molgroup, Vector3< double > origin, Matrix3 mat, Vector3< double > shift)
Translates and rotates a molecule within a periodic box.
Definition: mol_transform.cpp:581
molgroup_rotate_from_view
Bmolgroup * molgroup_rotate_from_view(Bmolgroup *molgroup, View view, Vector3< double > origin, Vector3< double > trans)
Rotates a molecule group from a specified view and translates it afterwards.
Definition: mol_transform.cpp:203
molgroup_pack_in_periodic_box
int molgroup_pack_in_periodic_box(Bmolgroup *molgroup)
Distributes coordinates across periodic box boundaries.
Definition: mol_transform.cpp:513
Matrix3.h
3x3 Matrix manipulation functions
molgroup_resolve_pbc
int molgroup_resolve_pbc(Bmolgroup *molgroup)
Recombines coordinates split across periodic box boundaries.
Definition: mol_transform.cpp:450
Transform
Definition: Transform.h:24
rwmolecule.h
Header file for reading reflection files.
Bmolgroup
Definition: rwmolecule.h:170
molgroup_rotate_to_view
Bmolgroup * molgroup_rotate_to_view(Bmolgroup *molgroup, View view, Vector3< double > origin, Vector3< double > trans)
Rotates a molecule group to a specified view and translates it afterwards.
Definition: mol_transform.cpp:180
molgroup_shift_to_center_of_mass
int molgroup_shift_to_center_of_mass(Bmolgroup *molgroup)
Translates a set of coordinates to the center of mass.
Definition: mol_transform.cpp:625
molgroup_coor_invert
int molgroup_coor_invert(Bmolgroup *molgroup, Vector3< double > point)
Inverts the coordinates of a molecule through a given point.
Definition: mol_transform.cpp:419
Bmolecule
Definition: rwmolecule.h:107
mol_coor_rotate
int mol_coor_rotate(Bmolecule *mol, Transform t)
Rotates and translates a molecule.
Definition: mol_transform.cpp:131
mol_coor_transform
int mol_coor_transform(Bmolecule *mol, Transform t)
Rotates and translates a molecule.
Definition: mol_transform.cpp:378
molgroup_coor_shift_PBC
int molgroup_coor_shift_PBC(Bmolgroup *molgroup, Vector3< double > shift)
Translates a molecule within a periodic box.
Definition: mol_transform.cpp:544
Vector3< double >
View
Definition: View.h:26
molgroup_coor_shift
int molgroup_coor_shift(Bmolgroup *molgroup, Vector3< double > shift)
Translates a molecule group.
Definition: mol_transform.cpp:28
molgroup_coor_rotate
int molgroup_coor_rotate(Bmolgroup *molgroup, Transform t)
Rotates and translates a molecule group.
Definition: mol_transform.cpp:87
View.h
View object.
molgroup_place_at_coordinates
int molgroup_place_at_coordinates(Bmolgroup *molgroup, Vector3< double > location)
Translates a set of coordinates to a defined center-of-mass.
Definition: mol_transform.cpp:666
mol_rotate_from_view
Bmolecule * mol_rotate_from_view(Bmolecule *mol, View view, Vector3< double > origin, Vector3< double > trans)
Rotates a molecule from a specified view and translates it afterwards.
Definition: mol_transform.cpp:281
molgroup_coor_transform
int molgroup_coor_transform(Bmolgroup *molgroup, Transform t)
Rotates and translates a molecule group.
Definition: mol_transform.cpp:332