atomes 1.1.14
atomes: an atomic scale modeling tool box
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2D and 3D calculations utilities for distances and angles More...
Go to the source code of this file.
Functions | |
ColRGBA | init_color (int id, int numid) |
initialize color based id number over total number of elements | |
distance | distance_2d (atom *at, atom *bt) |
distance between atom a and b in 2D | |
distance | distance_3d (cell_info *cell, int mdstep, atom *at, atom *bt) |
distance between atom a and b in 3D | |
double | arc_cos (double val) |
compute arc cosinus | |
angle | angle_2d (atom *at, atom *bt, atom *ct) |
angle between atom a, b and c in 2D | |
angle | angle_3d (cell_info *cell, int mdstep, atom *at, atom *bt, atom *ct) |
angle between atom a, b and c in 3D | |
angle | dihedral_3d (cell_info *cell, int mdstep, atom *at, atom *bt, atom *ct, atom *dt) |
dihedral between atom a, b, c and d in 3D | |
angle | inversion_3d (cell_info *cell, int mdstep, atom *at, atom *bt, atom *ct, atom *dt) |
inversion angle between atom a, b, c and d in 3D | |
Variables | |
gboolean | field_color |
2D and 3D calculations utilities for distances and angles
Definition in file ogl_utils.c.
angle between atom a, b and c in 2D
at | atom a |
bt | atom b |
ct | atom c |
Definition at line 156 of file ogl_utils.c.
angle between atom a, b and c in 3D
cell | unit cell |
mdstep | the MD step |
at | atom a |
bt | atom b |
ct | atom c |
Definition at line 179 of file ogl_utils.c.
double arc_cos | ( | double | val | ) |
dihedral between atom a, b, c and d in 3D
cell | unit cell |
mdstep | the MD step |
at | atom a |
bt | atom b |
ct | atom c |
dt | atom d |
Definition at line 204 of file ogl_utils.c.
distance between atom a and b in 2D
at | atom a |
bt | atom b |
Definition at line 60 of file ogl_utils.c.
distance between atom a and b in 3D
cell | unit cell |
mdstep | the MD step |
at | atom a |
bt | atom b |
Definition at line 81 of file ogl_utils.c.
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extern |
initialize color based id number over total number of elements
id | the id number |
numid | the total number of elements |
Definition at line 81 of file initcoord.c.
inversion angle between atom a, b, c and d in 3D
cell | unit cell |
mdstep | the MD step |
at | atom a |
bt | atom b |
ct | atom c |
dt | atom d |
Definition at line 240 of file ogl_utils.c.
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extern |
Definition at line 980 of file dlp_field.c.