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
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
|
/*
ccp4_unitcell_f.c: Fortran API to ccp4_unitcell.c
Copyright (C) 2001 CCLRC, Martyn Winn
This library is free software: you can redistribute it and/or
modify it under the terms of the GNU Lesser General Public License
version 3, modified in accordance with the provisions of the
license to address the requirements of UK law.
You should have received a copy of the modified GNU Lesser General
Public License along with this library. If not, copies may be
downloaded from http://www.ccp4.ac.uk/ccp4license.php
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.
*/
/** @file ccp4_unitcell_f.c
* Fortran API to ccp4_unitcell.c.
* Martyn Winn
*/
#include "ccp4_fortran.h"
#include "ccp4_unitcell.h"
/* rcsid[] = "$Id$" */
/* from input cell and orthogonalisation code, find orthogonalisation
and fractionalisation matrices. Returns cell volume. */
FORTRAN_SUBR ( CCP4UC_F_FRAC_ORTH_MAT, ccp4uc_f_frac_orth_mat,
(const float cell[6], const int *ncode,
float ro[3][3], float rf[3][3], float *volume),
(const float cell[6], const int *ncode,
float ro[3][3], float rf[3][3], float *volume),
(const float cell[6], const int *ncode,
float ro[3][3], float rf[3][3], float *volume))
{
int i,j;
double ro_cmat[3][3], rf_cmat[3][3], dcell[6];
for (i = 0; i < 6; ++i)
dcell[i] = (double) cell[i];
*volume = (float) ccp4uc_frac_orth_mat(dcell, *ncode, ro_cmat, rf_cmat);
for (i = 0; i < 3; ++i) {
for (j = 0; j < 3; ++j) {
ro[i][j] = (float) ro_cmat[j][i];
rf[i][j] = (float) rf_cmat[j][i];
}
}
}
FORTRAN_SUBR ( CCP4UC_F_CALC_RCELL, ccp4uc_f_calc_rcell,
(const float cell[6], float rcell[6], float *rvolume),
(const float cell[6], float rcell[6], float *rvolume),
(const float cell[6], float rcell[6], float *rvolume))
{
int i;
double dcell[6],drcell[6];
for (i = 0; i < 6; ++i)
dcell[i] = (double) cell[i];
*rvolume = (float) ccp4uc_calc_rcell(dcell, drcell);
for (i = 0; i < 6; ++i)
rcell[i] = (float) drcell[i];
}
FORTRAN_SUBR ( CCP4UC_F_ORTH_TO_FRAC, ccp4uc_f_orth_to_frac,
(const float rf[3][3], const float xo[3], float xf[3]),
(const float rf[3][3], const float xo[3], float xf[3]),
(const float rf[3][3], const float xo[3], float xf[3]))
{
int i,j;
double rf_cmat[3][3], dxo[3], dxf[3];
for (i = 0; i < 3; ++i) {
dxo[i] = (double) xo[i];
for (j = 0; j < 3; ++j)
rf_cmat[i][j] = (double) rf[j][i];
}
ccp4uc_orth_to_frac((const double (*)[3])rf_cmat, dxo, dxf);
for (i = 0; i < 3; ++i)
xf[i] = (float) dxf[i];
}
FORTRAN_SUBR ( CCP4UC_F_FRAC_TO_ORTH, ccp4uc_f_frac_to_orth,
(const float ro[3][3], const float xf[3], float xo[3]),
(const float ro[3][3], const float xf[3], float xo[3]),
(const float ro[3][3], const float xf[3], float xo[3]))
{
int i,j;
double ro_cmat[3][3], dxf[3], dxo[3];
for (i = 0; i < 3; ++i) {
dxf[i] = (double) xf[i];
for (j = 0; j < 3; ++j)
ro_cmat[i][j] = (double) ro[j][i];
}
ccp4uc_orth_to_frac((const double (*)[3])ro_cmat, dxf, dxo);
for (i = 0; i < 3; ++i)
xo[i] = (float) dxo[i];
}
FORTRAN_SUBR ( CCP4UC_F_ORTHU_TO_FRACU, ccp4uc_f_orthu_to_fracu,
(const float rf[3][3], const float uo[3], float uf[3]),
(const float rf[3][3], const float uo[3], float uf[3]),
(const float rf[3][3], const float uo[3], float uf[3]))
{
int i,j;
double rf_cmat[3][3], duo[3], duf[3];
for (i = 0; i < 3; ++i) {
duo[i] = (double) uo[i];
for (j = 0; j < 3; ++j)
rf_cmat[i][j] = (double) rf[j][i];
}
ccp4uc_orthu_to_fracu((const double (*)[3])rf_cmat, duo, duf);
for (i = 0; i < 3; ++i)
uf[i] = (float) duf[i];
}
FORTRAN_SUBR ( CCP4UC_F_FRACU_TO_ORTHU, ccp4uc_f_fracu_to_orthu,
(const float ro[3][3], const float uf[3], float uo[3]),
(const float ro[3][3], const float uf[3], float uo[3]),
(const float ro[3][3], const float uf[3], float uo[3]))
{
int i,j;
double ro_cmat[3][3], duf[3], duo[3];
for (i = 0; i < 3; ++i) {
duf[i] = (double) uf[i];
for (j = 0; j < 3; ++j)
ro_cmat[i][j] = (double) ro[j][i];
}
ccp4uc_orthu_to_fracu((const double (*)[3])ro_cmat, duf, duo);
for (i = 0; i < 3; ++i)
uo[i] = (float) duo[i];
}
FORTRAN_SUBR ( CELLCHK, cellchk,
(const float cell1[6], const float cell2[6], const float *errfrc, int *ierr),
(const float cell1[6], const float cell2[6], const float *errfrc, int *ierr),
(const float cell1[6], const float cell2[6], const float *errfrc, int *ierr))
{
int i;
double dcell1[6], dcell2[6];
for (i = 0; i < 6; ++i) {
dcell1[i] = (double) cell1[i];
dcell2[i] = (double) cell2[i];
}
*ierr = ccp4uc_cells_differ(dcell1, dcell2, (double) *errfrc);
}
|
