-
Notifications
You must be signed in to change notification settings - Fork 6
/
tsubgroups.c
162 lines (139 loc) · 4.65 KB
/
tsubgroups.c
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
#include <typedef.h>
#include <getput.h>
#include <matrix.h>
#include <tsubgroups.h>
#include <presentation.h>
#include <longtools.h>
#include <base.h>
#include <graph.h>
#include <bravais.h>
#include <datei.h>
int main (int argc, char *argv[])
{
bravais_TYP *R,
*P = 0;
TSubgroup_TYP **subgroups = 0;
matrix_TYP **presentation = 0,
**base,
**gapwords = 0;
char comment[1000],
file[1000];
bahn **strong;
int OPT[6], panz, no = 0, i, no_neu;
/* Daten und Optionen einlesen */
/* =========================== */
read_header(argc, argv);
if ((!is_option('g') && FILEANZ < 1) ||
(is_option('g') && FILEANZ < 3) ||
(is_option('h') && optionnumber('h') == 0) ){
printf("\n");
printf("Usage:\n");
printf("1) %s 'file1' [-h] [-a] [-f] [-t]\n", argv[0]);
printf("2) %s -g [-c] 'file1' 'file2' 'file3' ['file4']\n", argv[0]);
printf("\n");
printf("Calculate the maximal translationengleich subgroups of a given\n");
printf("space group up to conjugation in this space group!\n");
printf("\n");
printf("file1: Spacegroup R in standard affine form without translations\n");
printf("file2: Pointgroup P of R with correct normalizer and formspace\n");
printf("file3: GAP information about the conjugation classes of\n");
printf(" maximal subgroups of the point group P of R.\n");
printf("file4: (optional) presentation of P\n");
printf("\n");
printf("Options:\n");
printf("-h : Give this help.\n");
printf("-a : Calculate subgroups up to conjugation under\n");
printf(" the affine normalizer of R.\n");
printf("-f : Write representatives in files `file1`_i.\n");
printf("-t : Omit the last dim R generators.\n");
printf("-g : Do not use the database, use your own GAP-words.\n");
printf(" (Only for experts!)\n");
printf("-c : Output for constructing the database. Do not use!\n");
printf("\n");
printf("Cf.: TSupergroups\n\n");
exit(1);
}
INFO_LEVEL = optionnumber('h');
/* get data */
/* ======== */
R = get_bravais(FILENAMES[0]);
if (is_option('t')){
R->gen_no -= (R->dim - 1);
}
if (is_option('g')){
P = get_bravais(FILENAMES[1]);
gapwords = mget_mat(FILENAMES[2], &no);
if (FILEANZ > 3){
presentation = mget_mat(FILENAMES[3], &panz);
if (panz > 1){
fprintf(stderr, "you should only give a single matrix as presention\n");
exit(3);
}
}
else{
base = get_base(P);
strong = strong_generators(base, P, TRUE);
presentation = (matrix_TYP **)calloc(1, sizeof(matrix_TYP *));
OPT[0] = 0;
presentation[0] = pres(strong, P, OPT);
for (i = 0; i < P->dim; i++){
free_mat(base[i]);
free_bahn(strong[i]);
free(strong[i]);
}
free(strong);
free(base);
}
/* Untergruppen berechnen und ausgeben */
/* =================================== */
no_neu = no;
if (no > 0){
subgroups = tsubgroup(R, P, presentation[0], gapwords, &no_neu,
is_option('a'), is_option('c'));
if (!is_option('c')){
for (i = 0; i < no_neu; i++){
sprintf(comment, "orbitlength: %d, pointgroup order: %d",
subgroups[i]->orbitlength, subgroups[i]->pointgrouporder);
sprintf(file, "%s_%d", FILENAMES[0], i + 1);
if (is_option('f'))
put_bravais(subgroups[i]->R, file, comment);
else
put_bravais(subgroups[i]->R, 0, comment);
}
}
}
}
else{
subgroups = tsubgroup_db(R, is_option('a'), &no_neu);
for (i = 0; i < no_neu; i++){
sprintf(comment, "orbitlength: %d, pointgroup order: %d",
subgroups[i]->orbitlength, subgroups[i]->pointgrouporder);
sprintf(file, "%s_%d", FILENAMES[0], i + 1);
if (is_option('f'))
put_bravais(subgroups[i]->R, file, comment);
else
put_bravais(subgroups[i]->R, 0, comment);
}
}
/* Speicherfreigabe */
/* ================ */
if (is_option('t')){
R->gen_no += (R->dim - 1);
}
free_bravais(R);
if (is_option('g')){
free_bravais(P);
free_mat(presentation[0]);
free(presentation);
for (i = 0; i < no; i++){
free_mat(gapwords[i]);
}
free(gapwords);
}
for (i = 0; i < no_neu; i++){
free_TSubgroup_TYP(subgroups[i]);
}
if (no > 0)
free(subgroups);
exit(0);
}