atomes 1.3.1
atomes: an atomic scale modeling tool box
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bind.h
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1/* This file is part of the 'atomes' software
2
3'atomes' is free software: you can redistribute it and/or modify it under the terms
4of the GNU Affero General Public License as published by the Free Software Foundation,
5either version 3 of the License, or (at your option) any later version.
6
7'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
8without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
9See the GNU General Public License for more details.
10
11You should have received a copy of the GNU Affero General Public License along with 'atomes'.
12If not, see <https://www.gnu.org/licenses/>
13
14Copyright (C) 2022-2026 by CNRS and University of Strasbourg */
15
21
22/*
23* This header file: 'bind.h'
24*
25* Contains:
26
27 - Binding to the Fortran90 subroutines
28
29*/
30
31#ifndef BIND_H_
32#define BIND_H_
33
34extern void send_label_ (int *,
35 int *,
36 char *);
37
38extern int write_xyz_ (char *,
39 int *,
40 int *,
41 int *);
42
43extern int read_xyz_ (char *,
44 int *,
45 int *);
46
47extern int read_c3d_ (char *,
48 int *);
49
50extern int write_c3d_ (char *,
51 int *,
52 int *,
53 int *);
54
55extern int read_pdb_ (char *,
56 int *);
57
58extern int read_trj_ (char *,
59 int *,
60 int *,
61 int *,
62 int *);
63
64extern int read_vas_ (char *,
65 int *,
66 int *,
67 int *,
68 int *);
69
70extern double fdmax_ (int *);
71extern double fkmin_ (int *);
72extern double oglmax_ ();
73
74extern double random3_ (int *);
75
76extern int smooth_and_save_ (double *,
77 double *,
78 double *,
79 int *,
80 int *,
81 int *);
82
83extern double set_mass_ (int *);
84extern double set_radius_ (int *,
85 int *);
86extern double set_neutron_ (int *);
87
88extern void profree_ ();
89extern int chemistry_ ();
90
91extern void prep_pos_ (int *,
92 int *);
93
94extern void prep_spec_ (double *,
95 int *,
96 int *);
97
98extern int prep_data_ ();
99
100extern int bonds_ (int *,
101 int *,
102 int *);
103
104extern int alloc_data_ (int *,
105 int *,
106 int *);
107
108extern void read_pos_ (double *,
109 double *,
110 double *);
111
112extern void read_data_ (int *,
113 int *);
114
115extern void read_chem_ (double *,
116 double *,
117 double *,
118 double *);
119
120extern int add_cells_ (int *,
121 int *,
122 int *);
123
124extern int shift_box_center_ (int *,
125 int *,
126 double[3],
127 int *);
128
129extern void lattice_ (int *,
130 int *,
131 double[3][3],
132 double[3],
133 double[3],
134 int *,
135 int *,
136 int *);
137
138extern void sendcuts_ (int *,
139 int *,
140 double *);
141
142extern int rundmtx_ (int *,
143 int *,
144 int *);
145
146extern void free_contj_voisj_ ();
147
148extern void read_contj_ (int *,
149 int *,
150 int *);
151
152extern void read_voisj_ (int *,
153 int *,
154 int *,
155 int *);
156
157extern int alloc_contj_voisj_ (int *,
158 int *);
159
160extern int bonding_ (int *,
161 int *,
162 int *,
163 int *,
164 double *,
165 double *,
166 char *);
167
168extern int molecules_ (int *,
169 int *);
170
171extern int bond_angles_ (int *);
172extern int bond_diedrals_ (int *);
173extern int dihedrals_for_mol_ ();
174
175extern int initrings_ (int *,
176 int *,
177 int *,
178 int *,
179 int *,
180 int *);
181
182extern int initchains_ (int *,
183 int *,
184 int *,
185 int *,
186 int *,
187 int *,
188 int *);
189
190extern int g_of_r_ (int *,
191 double *,
192 int *);
193
194extern int s_of_q_ (double *,
195 double *,
196 int *);
197
198extern int cqvf_ (double *,
199 double *,
200 int *,
201 double *,
202 double *);
203
204extern int s_of_k_ (int *,
205 int *);
206
207extern int s_of_k_t_ (int *,
208 int *,
209 int *,
210 int *,
211 int *,
212 double *,
213 int *,
214 double *,
215 int *);
216
217extern int send_gr_ (int *,
218 int *,
219 double *,
220 double *,
221 double *);
222
223extern int send_sq_ (int *,
224 int *,
225 double *,
226 double *,
227 double *);
228
229extern int g_of_r_fft_ (int *,
230 double *,
231 double *);
232
233extern int msd_ (double *,
234 int *);
235
236extern int sphericals_ (int *,
237 int *,
238 int *,
239 int *,
240 int *);
241#endif
random3_
double random3_(int *)
molecules_
int molecules_(int *, int *)
rundmtx_
int rundmtx_(int *, int *, int *)
send_label_
void send_label_(int *, int *, char *)
read_pos_
void read_pos_(double *, double *, double *)
alloc_contj_voisj_
int alloc_contj_voisj_(int *, int *)
smooth_and_save_
int smooth_and_save_(double *, double *, double *, int *, int *, int *)
free_contj_voisj_
void free_contj_voisj_()
oglmax_
double oglmax_()
bond_diedrals_
int bond_diedrals_(int *)
sendcuts_
void sendcuts_(int *, int *, double *)
msd_
int msd_(double *, int *)
prep_pos_
void prep_pos_(int *, int *)
set_radius_
double set_radius_(int *, int *)
add_cells_
int add_cells_(int *, int *, int *)
read_xyz_
int read_xyz_(char *, int *, int *)
cqvf_
int cqvf_(double *, double *, int *, double *, double *)
read_trj_
int read_trj_(char *, int *, int *, int *, int *)
fdmax_
double fdmax_(int *)
fkmin_
double fkmin_(int *)
send_sq_
int send_sq_(int *, int *, double *, double *, double *)
initchains_
int initchains_(int *, int *, int *, int *, int *, int *, int *)
read_chem_
void read_chem_(double *, double *, double *, double *)
dihedrals_for_mol_
int dihedrals_for_mol_()
s_of_k_t_
int s_of_k_t_(int *, int *, int *, int *, int *, double *, int *, double *, int *)
g_of_r_
int g_of_r_(int *, double *, int *)
read_c3d_
int read_c3d_(char *, int *)
read_voisj_
void read_voisj_(int *, int *, int *, int *)
profree_
void profree_()
bonds_
int bonds_(int *, int *, int *)
sphericals_
int sphericals_(int *, int *, int *, int *, int *)
read_data_
void read_data_(int *, int *)
prep_data_
int prep_data_()
write_xyz_
int write_xyz_(char *, int *, int *, int *)
prep_spec_
void prep_spec_(double *, int *, int *)
read_vas_
int read_vas_(char *, int *, int *, int *, int *)
lattice_
void lattice_(int *, int *, double[3][3], double[3], double[3], int *, int *, int *)
alloc_data_
int alloc_data_(int *, int *, int *)
read_contj_
void read_contj_(int *, int *, int *)
g_of_r_fft_
int g_of_r_fft_(int *, double *, double *)
send_gr_
int send_gr_(int *, int *, double *, double *, double *)
chemistry_
int chemistry_()
s_of_q_
int s_of_q_(double *, double *, int *)
bonding_
int bonding_(int *, int *, int *, int *, double *, double *, char *)
set_neutron_
double set_neutron_(int *)
s_of_k_
int s_of_k_(int *, int *)
initrings_
int initrings_(int *, int *, int *, int *, int *, int *)
bond_angles_
int bond_angles_(int *)
write_c3d_
int write_c3d_(char *, int *, int *, int *)
shift_box_center_
int shift_box_center_(int *, int *, double[3], int *)
set_mass_
double set_mass_(int *)
read_pdb_
int read_pdb_(char *, int *)