1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
|
/* surface generation */
#define EPSILON 1e-6
#define FILL_EPS 0.00025
/* surface convergence */
#define MIN_THICKNESS 8.0
#define MAX_CONV_CYCLES 20
/* result (almost always) good to 4dp */
#define MAX_DESURF 0.0001
#define MAX_DEEATT 0.001
/* mode control masks */
enum
{
SINGLE_SHIFT, SINGLE_PLANE, SINGLE_SURFACE,
ALL_SHIFTS, ALL_PLANES, INVALID_SHIFTS
};
/* 2D vdw surface parameter specifiers */
enum
{
MS_ACCESSIBLE, MS_MOLECULAR, MS_EDEN,
MS_DSIZE, MS_DEPTH, MS_OFFSET, MS_PRAD, MS_ACCURACY,
MS_TOUCH, MS_AFM, MS_EPOT, MS_HIRSHFELD, MS_SOLVENT,
MS_DE, MS_CURVEDNESS, MS_SHAPE_INDEX, MS_SSATOMS
};
/* surface specifiers */
enum
{
CALC_SHIFTS, CALC_ENERGY, CONV_REGIONS, RANK_FACES, MAKE_FACES,
ADD_SHIFT, DELETE_SHIFT, GENERATE
};
/* layer structure */
struct layer_pak
{
gdouble width;
gdouble centroid[3];
GSList *cores;
};
/* prototypes */
gint generate_surface(struct model_pak *, struct model_pak *);
gpointer plane_new(gdouble *, struct model_pak *);
gpointer shift_new(gdouble);
void plane_free(gpointer);
void shift_free(gpointer);
void plane_data_free(GSList *);
void shift_data_free(GSList *);
gpointer plane_find(gdouble *, struct model_pak *);
void update_plane_energy(struct plane_pak *, struct model_pak *data);
GSList *get_ranked_faces(gint, gdouble, struct model_pak *);
gint rank_faces(void);
gint calc_shifts(void);
void calc_emp(struct model_pak *);
gint region_max(struct model_pak *);
gint surf_sysabs(struct model_pak *, gint, gint, gint);
void surf_symmetry_generate(struct model_pak *);
GSList *get_facet_equiv(struct model_pak *, gint *);
void update_surface_dialog(struct model_pak *);
void select_shift(GtkWidget *, gint, gint);
void sort_coords(struct model_pak *);
int GCD(int, int);
void dock_selection(gchar *, struct model_pak *);
void diffract_layer_setup(struct model_pak *);
gint facet_equiv(struct model_pak *, gint *, gint *);
gint dhkl_compare(gpointer, gpointer);
void free_vertices(struct model_pak *);
void morph_sculpt(GtkWidget *, gpointer);
gpointer plane_dup(struct plane_pak *);
void surf_shift_explore(struct model_pak *, struct surface_pak *);
gint region_move_atom(struct core_pak *, gint, struct model_pak *);
gpointer make_surface(struct model_pak *,
struct plane_pak *,
struct shift_pak *);
|