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tsupergroups.c
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tsupergroups.c
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#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;
bravais_TYP **supergroups;
int i, anz;
char comment[1000],
file[1000];
/* Daten und Optionen einlesen */
/* =========================== */
read_header(argc, argv);
if (FILEANZ < 1 ||
(is_option('h') && optionnumber('h') == 0)){
printf("\n");
printf("Usage: %s 'file1' [-h] [-f] [-t]\n", argv[0]);
printf("\n");
printf("Calculate the minimal translationengleich supergroups of a given\n");
printf("space group up to conjugation under the affine normalizer of\n");
printf("this space group.\n");
printf("The program uses a database which only contains information\n");
printf("up to dimension 4! So it will not work for higher dimensional space groups.\n");
printf("\n");
printf("file1: Spacegroup R in standard affine form (without translations)\n");
printf("\n");
printf("Options:\n");
printf("-h : Give this help.\n");
printf("-f : Write representatives in files `file1`_i.\n");
printf("-t : Omit the last dim R generators.\n");
printf("\n");
printf("Cf.: TSubgroups\n\n");
exit(11);
}
INFO_LEVEL = optionnumber('h');
/* get data */
/* ======== */
R = get_bravais(FILENAMES[0]);
if (is_option('t')){
R->gen_no -= (R->dim - 1);
}
supergroups = tsupergroups(R, &anz);
for (i = 0; i < anz; i++){
sprintf(comment, "%i-th supergroup of %s", i + 1, FILENAMES[0]);
sprintf(file, "%s_%d", FILENAMES[0], i + 1);
if (is_option('f'))
put_bravais(supergroups[i], file, comment);
else
put_bravais(supergroups[i], 0, comment);
}
/* Speicherfreigabe */
/* ================ */
if (is_option('t')){
R->gen_no += (R->dim - 1);
}
free_bravais(R);
for (i = 0; i < anz; i++){
free_bravais(supergroups[i]);
}
free(supergroups);
exit(0);
}