| Bsoft 2.0.5 Bernard's software package

mol_edit.h
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1
9 #include "rwmolecule.h"
10
11 // Function prototypes
12 long molgroup_set_atom_types_to_elements(Bmolgroup* molgroup);
13 int molgroup_remove_hydrogens(Bmolgroup* molgroup);
14 int molgroup_add_disulfides(Bmolgroup* molgroup, double distance);
15 Bmolgroup** molgroup_split_into_slices(Bmolgroup* molgroup, double slice_thickness, int& nslices);
16 int molgroup_insert(Bmolgroup* molgroup, Bmolgroup* molinsert, double distance);
17 int molgroup_randomize(Bmolgroup* molgroup, double random_max);
18 int molgroup_remove_overlapping_atoms(Bmolgroup* molgroup, double mindist);
19 int molgroup_bond_pseudo_atoms(Bmolgroup* molgroup, int atoms_per_bond, int wrap);
20 int molgroup_prune_molecules(Bmolgroup* molgroup);
21 long molgroup_delete_deselected_molecules(Bmolgroup* molgroup);
22 long molgroup_prune_overlapping_atoms(Bmolgroup* molgroup, double mindist);
23 long molgroup_delete_deselected_atoms(Bmolgroup* molgroup);
24 int molgroup_untangle_molecules(Bmolgroup* molgroup, double sampling, double lambda);
25 int molgroup_untangle_groups(Bmolgroup* molgroup, double sampling, double lambda);
26
distance
double distance(vector< T1 > &v1, vector< T2 > &v2)
Definition: Vector3.h:536
molgroup_untangle_molecules
int molgroup_untangle_molecules(Bmolgroup *molgroup, double sampling, double lambda)
Moves overlapping molecules away from each other.
Definition: mol_edit.cpp:766
molgroup_prune_molecules
int molgroup_prune_molecules(Bmolgroup *molgroup)
Deletes overlapping molecules.
Definition: mol_edit.cpp:569
molgroup_delete_deselected_atoms
long molgroup_delete_deselected_atoms(Bmolgroup *molgroup)
Deletes deselected atoms.
Definition: mol_edit.cpp:684
molgroup_add_disulfides
int molgroup_add_disulfides(Bmolgroup *molgroup, double distance)
Adds disulfide bonds when sulfur atoms are close to each other.
Definition: mol_edit.cpp:101
molgroup_untangle_groups
int molgroup_untangle_groups(Bmolgroup *molgroup, double sampling, double lambda)
Moves overlapping molecules away from each other.
Definition: mol_edit.cpp:849
molgroup_randomize
int molgroup_randomize(Bmolgroup *molgroup, double random_max)
Applies random displacements to coordinates.
Definition: mol_edit.cpp:369
molgroup_insert
int molgroup_insert(Bmolgroup *molgroup, Bmolgroup *molinsert, double distance)
Inserts one set of molecules into another.
Definition: mol_edit.cpp:244
rwmolecule.h
Header file for reading reflection files.
Bmolgroup
Definition: rwmolecule.h:170
molgroup_remove_overlapping_atoms
int molgroup_remove_overlapping_atoms(Bmolgroup *molgroup, double mindist)
Removes overlapping atoms.
Definition: mol_edit.cpp:407
molgroup_prune_overlapping_atoms
long molgroup_prune_overlapping_atoms(Bmolgroup *molgroup, double mindist)
Prunes overlapping atoms based on a distance criterion.
Definition: mol_edit.cpp:652
molgroup_bond_pseudo_atoms
int molgroup_bond_pseudo_atoms(Bmolgroup *molgroup, int atoms_per_bond, int wrap)
Places pseudo-atoms on bonds.
Definition: mol_edit.cpp:496
molgroup_remove_hydrogens
int molgroup_remove_hydrogens(Bmolgroup *molgroup)
Removes all hydrogens from a molecular system.
Definition: mol_edit.cpp:52
molgroup_set_atom_types_to_elements
long molgroup_set_atom_types_to_elements(Bmolgroup *molgroup)
Sets atom types to element names.
Definition: mol_edit.cpp:29
molgroup_split_into_slices
Bmolgroup ** molgroup_split_into_slices(Bmolgroup *molgroup, double slice_thickness, int &nslices)
Splits a set of coordinates into slices with a given thickness.
Definition: mol_edit.cpp:158
molgroup_delete_deselected_molecules
long molgroup_delete_deselected_molecules(Bmolgroup *molgroup)
Deletes deselected molecules.
Definition: mol_edit.cpp:611