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-rw-r--r--src/symmetry.c1503
1 files changed, 0 insertions, 1503 deletions
diff --git a/src/symmetry.c b/src/symmetry.c
deleted file mode 100644
index f0b24146..00000000
--- a/src/symmetry.c
+++ /dev/null
@@ -1,1503 +0,0 @@
-/*
- * symmetry.c
- *
- * Symmetry
- *
- * (c) 2006-2010 Thomas White <taw@physics.org>
- *
- * Part of CrystFEL - crystallography with a FEL
- *
- */
-
-
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <stdlib.h>
-#include <stdio.h>
-#include <string.h>
-#include <math.h>
-#include <assert.h>
-
-#include "symmetry.h"
-#include "utils.h"
-
-
-/**
- * SECTION:symmetry
- * @short_description: Point symmetry handling
- * @title: Symmetry
- * @section_id:
- * @see_also:
- * @include: "symmetry.h"
- * @Image:
- *
- * Routines to handle point symmetry.
- */
-
-
-struct sym_op
-{
- signed int *h;
- signed int *k;
- signed int *l; /* Contributions to h, k and l from h, k, i and l */
- int order;
-};
-
-
-struct _symoplist
-{
- struct sym_op *ops;
- int n_ops;
- int max_ops;
- char *name;
- int *divisors;
- int num_equivs;
-};
-
-
-struct _symopmask
-{
- const SymOpList *list;
- int *mask;
-};
-
-
-
-static void alloc_ops(SymOpList *ops)
-{
- ops->ops = realloc(ops->ops, ops->max_ops*sizeof(struct sym_op));
- ops->divisors = realloc(ops->divisors, ops->max_ops*sizeof(int));
-}
-
-
-/**
- * new_symopmask:
- * @list: A %SymOpList
- *
- * Returns: a new %SymOpMask, which you can use when filtering out special
- * reflections.
- **/
-SymOpMask *new_symopmask(const SymOpList *list)
-{
- SymOpMask *m;
- int i;
-
- m = malloc(sizeof(struct _symopmask));
- if ( m == NULL ) return NULL;
-
- m->list = list;
- m->mask = malloc(sizeof(int)*list->n_ops);
- if ( m->mask == NULL ) {
- free(m);
- return NULL;
- }
-
- for ( i=0; i<list->n_ops; i++ ) {
- m->mask[i] = 1;
- }
-
- return m;
-}
-
-
-/* Creates a new SymOpList */
-static SymOpList *new_symoplist()
-{
- SymOpList *new;
- new = malloc(sizeof(SymOpList));
- if ( new == NULL ) return NULL;
- new->max_ops = 16;
- new->n_ops = 0;
- new->ops = NULL;
- new->divisors = NULL;
- new->name = NULL;
- new->num_equivs = 1;
- alloc_ops(new);
- return new;
-}
-
-
-/**
- * free_symoplist:
- * @ops: A %SymOpList to free
- *
- * Frees a %SymOpList and all associated resources.
- **/
-void free_symoplist(SymOpList *ops)
-{
- int i;
-
- if ( ops == NULL ) return;
- for ( i=0; i<ops->n_ops; i++ ) {
- free(ops->ops[i].h);
- free(ops->ops[i].k);
- free(ops->ops[i].l);
- }
- if ( ops->ops != NULL ) free(ops->ops);
- if ( ops->name != NULL ) free(ops->name);
- free(ops);
-}
-
-/**
- * free_symopmask:
- * @m: A %SymOpMask to free
- *
- * Frees a %SymOpMask and all associated resources.
- **/
-void free_symopmask(SymOpMask *m)
-{
- if ( m == NULL ) return;
- free(m->mask);
- free(m);
-}
-
-
-/* This returns the number of operations in "ops". This might be different
- * to num_equivs() if the point group is being constructed. */
-static int num_ops(const SymOpList *ops)
-{
- return ops->n_ops;
-}
-
-
-/* Add a operation to a SymOpList */
-static void add_symop(SymOpList *ops,
- signed int *h, signed int *k, signed int *l,
- int order)
-{
- int n;
-
- if ( ops->n_ops == ops->max_ops ) {
- /* Pretty sure this never happens, but still... */
- ops->max_ops += 16;
- alloc_ops(ops);
- }
-
- n = ops->n_ops;
- ops->ops[n].h = h;
- ops->ops[n].k = k;
- ops->ops[n].l = l;
- ops->ops[n].order = order;
- ops->n_ops++;
-}
-
-
-/* Add a operation to a SymOpList */
-static void add_copied_op(SymOpList *ops, struct sym_op *copyme)
-{
- int n;
- signed int *h, *k, *l;
-
- if ( ops->n_ops == ops->max_ops ) {
- ops->max_ops += 16;
- alloc_ops(ops);
- }
-
- n = ops->n_ops;
-
- h = malloc(3*sizeof(signed int));
- k = malloc(3*sizeof(signed int));
- l = malloc(3*sizeof(signed int));
-
- memcpy(h, copyme->h, 3*sizeof(signed int));
- memcpy(k, copyme->k, 3*sizeof(signed int));
- memcpy(l, copyme->l, 3*sizeof(signed int));
-
- ops->ops[n].h = h;
- ops->ops[n].k = k;
- ops->ops[n].l = l;
- ops->ops[n].order = copyme->order;
-
- ops->n_ops++;
-}
-
-
-/**
- * num_equivs:
- * @ops: A %SymOpList
- * @m: A %SymOpMask, which has been shown to special_position()
- *
- * Returns: the number of equivalent reflections for a general reflection
- * in point group "ops", which were not flagged by your call to
- * special_position().
- **/
-int num_equivs(const SymOpList *ops, const SymOpMask *m)
-{
- int n = num_ops(ops);
- int i;
- int c;
-
- if ( m == NULL ) return n;
-
- c = 0;
- for ( i=0; i<n; i++ ) {
- if ( m->mask[i] ) c++;
- }
-
- return c;
-}
-
-
-static signed int *v(signed int h, signed int k, signed int i, signed int l)
-{
- signed int *vec = malloc(3*sizeof(signed int));
- /* Convert back to 3-index form now */
- vec[0] = h-i; vec[1] = k-i; vec[2] = l;
- return vec;
-}
-
-
-static void combine_ops(signed int *h1, signed int *k1, signed int *l1,
- signed int *h2, signed int *k2, signed int *l2,
- signed int *hnew, signed int *knew, signed int *lnew)
-{
- /* Yay matrices */
- hnew[0] = h1[0]*h2[0] + h1[1]*k2[0] + h1[2]*l2[0];
- hnew[1] = h1[0]*h2[1] + h1[1]*k2[1] + h1[2]*l2[1];
- hnew[2] = h1[0]*h2[2] + h1[1]*k2[2] + h1[2]*l2[2];
-
- knew[0] = k1[0]*h2[0] + k1[1]*k2[0] + k1[2]*l2[0];
- knew[1] = k1[0]*h2[1] + k1[1]*k2[1] + k1[2]*l2[1];
- knew[2] = k1[0]*h2[2] + k1[1]*k2[2] + k1[2]*l2[2];
-
- lnew[0] = l1[0]*h2[0] + l1[1]*k2[0] + l1[2]*l2[0];
- lnew[1] = l1[0]*h2[1] + l1[1]*k2[1] + l1[2]*l2[1];
- lnew[2] = l1[0]*h2[2] + l1[1]*k2[2] + l1[2]*l2[2];
-}
-
-
-static void combine_and_add_symop(struct sym_op *opi, int oi,
- struct sym_op *opj,
- SymOpList *s)
-{
- int i;
- signed int *h, *k, *l;
-
- h = malloc(3*sizeof(signed int));
- k = malloc(3*sizeof(signed int));
- l = malloc(3*sizeof(signed int));
- assert(h != NULL);
- assert(k != NULL);
- assert(l != NULL);
-
- memcpy(h, opj->h, 3*sizeof(signed int));
- memcpy(k, opj->k, 3*sizeof(signed int));
- memcpy(l, opj->l, 3*sizeof(signed int));
-
- for ( i=0; i<oi; i++ ) {
-
- signed int hfs[3], kfs[3], lfs[3];
-
- combine_ops(h, k, l, opi->h, opi->k, opi->l, hfs, kfs, lfs);
-
- memcpy(h, hfs, 3*sizeof(signed int));
- memcpy(k, kfs, 3*sizeof(signed int));
- memcpy(l, lfs, 3*sizeof(signed int));
-
- }
-
-// STATUS("Creating %3i %3i %3i\n", h[0], h[1], h[2]);
-// STATUS(" %3i %3i %3i\n", k[0], k[1], k[2]);
-// STATUS(" %3i %3i %3i\n", l[0], l[1], l[2]);
-
- add_symop(s, h, k, l, 1);
-}
-
-
-/* Fill in the other operations for a point group starting from its
- * generators */
-static SymOpList *expand_ops(SymOpList *s)
-{
- int n, i;
- SymOpList *e;
-
- e = new_symoplist();
- if ( e == NULL ) return NULL;
- e->name = strdup(symmetry_name(s));
-
- add_symop(e, v(1,0,0,0), v(0,1,0,0), v(0,0,0,1), 1); /* I */
-
- n = num_ops(s);
- for ( i=0; i<n; i++ ) {
-
- int j, nj;
- struct sym_op *opi = &s->ops[i];
-
- /* Apply op 'i' to all the current ops in the list */
- nj = num_ops(e);
- for ( j=0; j<nj; j++ ) {
-
- int oi;
-
- for ( oi=0; oi<opi->order-1; oi++ ) {
- combine_and_add_symop(opi, oi+1, &e->ops[j], e);
- }
-
- }
-
- }
-
- free_symoplist(s);
-
- return e;
-}
-
-
-/********************************* Triclinic **********************************/
-
-static SymOpList *make_1bar()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */
- new->name = strdup("-1");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_1()
-{
- SymOpList *new = new_symoplist();
- new->name = strdup("1");
- return expand_ops(new);
-}
-
-
-/********************************* Monoclinic *********************************/
-
-static SymOpList *make_2m()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 // l */
- add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* m -| l */
- new->name = strdup("2/m");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_2_uab()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */
- new->name = strdup("2_uab");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_2()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 // l */
- new->name = strdup("2");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_m()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* m -| l */
- new->name = strdup("m");
- return expand_ops(new);
-}
-
-
-/******************************** Orthorhombic ********************************/
-
-static SymOpList *make_mmm()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 // l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */
- add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m -| k */
- new->name = strdup("mmm");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_222()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 // l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */
- new->name = strdup("222");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_mm2()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2 // l */
- add_symop(new, v(1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* m -| k */
- new->name = strdup("mm2");
- return expand_ops(new);
-}
-
-
-/********************************* Tetragonal *********************************/
-
-static SymOpList *make_4m()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */
- add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* m -| l */
- new->name = strdup("4/m");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_4()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */
- new->name = strdup("4");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_4mm()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,1), 2); /* m -| l */
- new->name = strdup("4mm");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_422()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */
- new->name = strdup("422");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_4bar()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,1,0,0), v(-1,0,0,0), v(0,0,0,-1), 4); /* -4 // l */
- new->name = strdup("-4");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_4bar2m()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,1,0,0), v(-1,0,0,0), v(0,0,0,-1), 4); /* -4 // l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2 // k */
- new->name = strdup("-42m");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_4barm2()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,1,0,0), v(-1,0,0,0), v(0,0,0,-1), 4); /* -4 // l */
- add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,-1), 2); /* 2 // h+k */
- new->name = strdup("-4m2");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_4mmm()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,1), 2); /* m -| k */
- add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* m -| l */
- new->name = strdup("4/mmm");
- return expand_ops(new);
-}
-
-
-/************************** Trigonal (Rhombohedral) ***************************/
-
-static SymOpList *make_3_R()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* 3 // h+k+l */
- new->name = strdup("3_R");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_3bar_R()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* -3 // h+k+l */
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */
- new->name = strdup("-3_R");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_32_R()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* 3 // h+k+l */
- add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,-1), 2); /* 2 -| 3 */
- new->name = strdup("32_R");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_3m_R()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* 3 // h+k+l */
- add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,1), 2); /* m */
- new->name = strdup("3m_R");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_3barm_R()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,0,1), v(1,0,0,0), v(0,1,0,0), 3); /* -3 // h+k+l */
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */
- add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,1), 2); /* m */
- new->name = strdup("-3m_R");
- return expand_ops(new);
-}
-
-
-/*************************** Trigonal (Hexagonal) *****************************/
-
-static SymOpList *make_3_H()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */
- new->name = strdup("3_H");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_3bar_H()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */
- new->name = strdup("-3_H");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_321_H()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */
- add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,-1), 2); /* 2 // h */
- new->name = strdup("321_H");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_312_H()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */
- add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,-1), 2); /* 2 // h+k */
- new->name = strdup("312_H");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_3m1_H()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */
- add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,1), 2); /* m -| i */
- new->name = strdup("3m1_H");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_31m_H()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */
- add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,1), 2); /* m -| (k+i) */
- new->name = strdup("31m_H");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_3barm1_H()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */
- add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,-1), 2); /* 2 // h */
- new->name = strdup("-3m1_H");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_3bar1m_H()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,1), 3); /* 3 // l */
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */
- add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,-1), 2); /* 2 // h+k */
- new->name = strdup("-31m_H");
- return expand_ops(new);
-}
-
-
-/********************************** Hexgonal **********************************/
-
-static SymOpList *make_6()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,-1,0), v(-1,0,0,0), v(0,0,0,1), 6); /* 6 // l */
- new->name = strdup("6");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_6bar()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,-1), 6); /* -6 // l */
- new->name = strdup("-6");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_6m()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,-1,0), v(-1,0,0,0), v(0,0,0,1), 6); /* 6 // l */
- add_symop(new, v(1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* m -| l */
- new->name = strdup("6/m");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_622()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,-1,0), v(-1,0,0,0), v(0,0,0,1), 6); /* 6 // l */
- add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,-1), 2); /* 2 // h */
- new->name = strdup("622");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_6mm()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,-1,0), v(-1,0,0,0), v(0,0,0,1), 6); /* 6 // l */
- add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,1), 2); /* m -| i */
- new->name = strdup("6mm");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_6barm2()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,-1), 6); /* -6 // l */
- add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,1), 2); /* m -| i */
- new->name = strdup("-6m2");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_6bar2m()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,-1), 6); /* -6 // l */
- add_symop(new, v(0,1,0,0), v(1,0,0,0), v(0,0,0,1), 2); /* m -| (k+i) */
- new->name = strdup("-62m");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_6mmm()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,0,1,0), v(1,0,0,0), v(0,0,0,-1), 6); /* -6 // l */
- add_symop(new, v(0,-1,0,0), v(-1,0,0,0), v(0,0,0,1), 2); /* m -| i */
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */
- new->name = strdup("6/mmm");
- return expand_ops(new);
-}
-
-
-/************************************ Cubic ***********************************/
-
-static SymOpList *make_23()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2// l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2// k */
- add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3// h+k+l */
- new->name = strdup("23");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_m3bar()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,1), 2); /* 2// l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2); /* 2// k */
- add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3// h+k+l */
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */
- new->name = strdup("m-3");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_432()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2);/* 2 // k */
- add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3 // h+k+l */
- new->name = strdup("432");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_4bar3m()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,1,0,0), v(-1,0,0,0), v(0,0,0,-1), 4); /* -4 // l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2);/* 2 // k */
- add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3 // h+k+l */
- new->name = strdup("-43m");
- return expand_ops(new);
-}
-
-
-static SymOpList *make_m3barm()
-{
- SymOpList *new = new_symoplist();
- add_symop(new, v(0,-1,0,0), v(1,0,0,0), v(0,0,0,1), 4); /* 4 // l */
- add_symop(new, v(-1,0,0,0), v(0,1,0,0), v(0,0,0,-1), 2);/* 2 // k */
- add_symop(new, v(0,1,0,0), v(0,0,0,1), v(1,0,0,0), 3); /* 3 // h+k+l */
- add_symop(new, v(-1,0,0,0), v(0,-1,0,0), v(0,0,0,-1), 2); /* -I */
- new->name = strdup("m-3m");
- return expand_ops(new);
-}
-
-
-/**
- * get_pointgroup:
- * @sym: A string representation of a point group
- *
- * This function parses @sym and returns the corresponding %SymOpList.
- * In the string representation of the point group, use a preceding minus sign
- * for any character which would have a "bar". Trigonal groups must be suffixed
- * with either "_H" or "_R" for a hexagonal or rhombohedral lattice
- * respectively.
- *
- * Examples: -1 1 2/m 2 m mmm 222 mm2 4/m 4 -4 4/mmm 422 -42m -4m2 4mm
- * 3_R -3_R 32_R 3m_R -3m_R 3_H -3_H 321_H 312_H 3m1_H 31m_H -3m1_H -31m_H
- * 6/m 6 -6 6/mmm 622 -62m -6m2 6mm 23 m-3 432 -43m m-3m.
- **/
-SymOpList *get_pointgroup(const char *sym)
-{
- /* Triclinic */
- if ( strcmp(sym, "-1") == 0 ) return make_1bar();
- if ( strcmp(sym, "1") == 0 ) return make_1();
-
- /* Monoclinic */
- if ( strcmp(sym, "2/m") == 0 ) return make_2m();
- if ( strcmp(sym, "2") == 0 ) return make_2();
- if ( strcmp(sym, "2_uab") == 0 ) return make_2_uab();
- if ( strcmp(sym, "m") == 0 ) return make_m();
-
- /* Orthorhombic */
- if ( strcmp(sym, "mmm") == 0 ) return make_mmm();
- if ( strcmp(sym, "222") == 0 ) return make_222();
- if ( strcmp(sym, "mm2") == 0 ) return make_mm2();
-
- /* Tetragonal */
- if ( strcmp(sym, "4/m") == 0 ) return make_4m();
- if ( strcmp(sym, "4") == 0 ) return make_4();
- if ( strcmp(sym, "-4") == 0 ) return make_4bar();
- if ( strcmp(sym, "4/mmm") == 0 ) return make_4mmm();
- if ( strcmp(sym, "422") == 0 ) return make_422();
- if ( strcmp(sym, "-42m") == 0 ) return make_4bar2m();
- if ( strcmp(sym, "-4m2") == 0 ) return make_4barm2();
- if ( strcmp(sym, "4mm") == 0 ) return make_4mm();
-
- /* Trigonal (rhombohedral) */
- if ( strcmp(sym, "3_R") == 0 ) return make_3_R();
- if ( strcmp(sym, "-3_R") == 0 ) return make_3bar_R();
- if ( strcmp(sym, "32_R") == 0 ) return make_32_R();
- if ( strcmp(sym, "3m_R") == 0 ) return make_3m_R();
- if ( strcmp(sym, "-3m_R") == 0 ) return make_3barm_R();
-
- /* Trigonal (hexagonal) */
- if ( strcmp(sym, "3_H") == 0 ) return make_3_H();
- if ( strcmp(sym, "-3_H") == 0 ) return make_3bar_H();
- if ( strcmp(sym, "321_H") == 0 ) return make_321_H();
- if ( strcmp(sym, "312_H") == 0 ) return make_312_H();
- if ( strcmp(sym, "3m1_H") == 0 ) return make_3m1_H();
- if ( strcmp(sym, "31m_H") == 0 ) return make_31m_H();
- if ( strcmp(sym, "-3m1_H") == 0 ) return make_3barm1_H();
- if ( strcmp(sym, "-31m_H") == 0 ) return make_3bar1m_H();
-
- /* Hexagonal */
- if ( strcmp(sym, "6/m") == 0 ) return make_6m();
- if ( strcmp(sym, "6") == 0 ) return make_6();
- if ( strcmp(sym, "-6") == 0 ) return make_6bar();
- if ( strcmp(sym, "6/mmm") == 0 ) return make_6mmm();
- if ( strcmp(sym, "622") == 0 ) return make_622();
- if ( strcmp(sym, "-62m") == 0 ) return make_6bar2m();
- if ( strcmp(sym, "-6m2") == 0 ) return make_6barm2();
- if ( strcmp(sym, "6mm") == 0 ) return make_6mm();
-
- /* Cubic */
- if ( strcmp(sym, "23") == 0 ) return make_23();
- if ( strcmp(sym, "m-3") == 0 ) return make_m3bar();
- if ( strcmp(sym, "432") == 0 ) return make_432();
- if ( strcmp(sym, "-43m") == 0 ) return make_4bar3m();
- if ( strcmp(sym, "m-3m") == 0 ) return make_m3barm();
-
- ERROR("Unknown point group '%s'\n", sym);
- return NULL;
-}
-
-
-static void do_op(const struct sym_op *op,
- signed int h, signed int k, signed int l,
- signed int *he, signed int *ke, signed int *le)
-{
- *he = h*op->h[0] + k*op->h[1] + l*op->h[2];
- *ke = h*op->k[0] + k*op->k[1] + l*op->k[2];
- *le = h*op->l[0] + k*op->l[1] + l*op->l[2];
-}
-
-
-/**
- * get_equiv:
- * @ops: A %SymOpList
- * @m: A %SymOpMask, which has been shown to special_position()
- * @idx: Index of the operation to use
- * @h: index of reflection
- * @k: index of reflection
- * @l: index of reflection
- * @he: location to store h index of equivalent reflection
- * @ke: location to store k index of equivalent reflection
- * @le: location to store l index of equivalent reflection
- *
- * This function applies the @idx-th symmetry operation from @ops to the
- * reflection @h, @k, @l, and stores the result at @he, @ke and @le.
- *
- * If you don't mind that the same equivalent might appear twice, simply call
- * this function the number of times returned by num_ops(), using the actual
- * point group. If repeating the same equivalent twice (for example, if the
- * given reflection is a special high-symmetry one), call special_position()
- * first to get a "specialised" SymOpList and use that instead.
- **/
-void get_equiv(const SymOpList *ops, const SymOpMask *m, int idx,
- signed int h, signed int k, signed int l,
- signed int *he, signed int *ke, signed int *le)
-{
- const int n = num_ops(ops);
-
- if ( m != NULL ) {
-
- int i, c;
-
- c = 0;
- for ( i=0; i<n; i++ ) {
-
- if ( (c == idx) && m->mask[i] ) {
- do_op(&ops->ops[i], h, k, l, he, ke, le);
- return;
- }
-
- if ( m->mask[i] ) {
- c++;
- }
-
- }
-
- ERROR("Index %i out of range for point group '%s' with"
- " reflection %i %i %i\n",
- idx, symmetry_name(ops), h, k, l);
-
- *he = 0; *ke = 0; *le = 0;
-
- return;
-
- }
-
-
-
- if ( idx >= n ) {
-
- ERROR("Index %i out of range for point group '%s'\n", idx,
- symmetry_name(ops));
-
- *he = 0; *ke = 0; *le = 0;
- return;
-
- }
-
- do_op(&ops->ops[idx], h, k, l, he, ke, le);
-}
-
-
-/**
- * special_position:
- * @ops: A %SymOpList, usually corresponding to a point group
- * @m: A %SymOpMask created with new_symopmask()
- * @h: index of a reflection
- * @k: index of a reflection
- * @l: index of a reflection
- *
- * This function determines which operations in @ops map the reflection @h, @k,
- * @l onto itself, and uses @m to flag the operations in @ops which cause this.
- *
- **/
-void special_position(const SymOpList *ops, SymOpMask *m,
- signed int h, signed int k, signed int l)
-{
- int i, n;
- signed int *htest;
- signed int *ktest;
- signed int *ltest;
-
- assert(m->list = ops);
-
- n = num_equivs(ops, NULL);
- htest = malloc(n*sizeof(signed int));
- ktest = malloc(n*sizeof(signed int));
- ltest = malloc(n*sizeof(signed int));
-
- for ( i=0; i<n; i++ ) {
-
- signed int he, ke, le;
- int j;
-
- get_equiv(ops, NULL, i, h, k, l, &he, &ke, &le);
-
- m->mask[i] = 1;
- for ( j=0; j<i; j++ ) {
- if ( (he==htest[j]) && (ke==ktest[j])
- && (le==ltest[j]) )
- {
- m->mask[i] = 0;
- break; /* Only need to find one */
- }
- }
-
- htest[i] = he;
- ktest[i] = ke;
- ltest[i] = le;
-
- }
-
- free(htest);
- free(ktest);
- free(ltest);
-}
-
-
-static int any_negative(signed int h, signed int k, signed int l)
-{
- if ( h < 0 ) return 1;
- if ( k < 0 ) return 1;
- if ( l < 0 ) return 1;
- return 0;
-}
-
-
-/**
- * get_asymm:
- * @ops: A %SymOpList, usually corresponding to a point group
- * @h: index of a reflection
- * @k: index of a reflection
- * @l: index of a reflection
- * @hp: location for asymmetric index of reflection
- * @kp: location for asymmetric index of reflection
- * @lp: location for asymmetric index of reflection
- *
- * This function determines the asymmetric version of the reflection @h, @k, @l
- * in symmetry group @ops, and puts the result in @hp, @kp, @lp.
- *
- * This is a relatively expensive operation because of its generality.
- * Therefore, if you know you'll need to make repeated use of the asymmetric
- * indices, consider creating a new %RefList indexed according to the asymmetric
- * indices themselves with asymmetric_indices(). If you do that, you'll still
- * be able to get the original versions of the indices with
- * get_symmetric_indices().
- *
- **/
-void get_asymm(const SymOpList *ops,
- signed int h, signed int k, signed int l,
- signed int *hp, signed int *kp, signed int *lp)
-{
- int nequiv;
- int p;
- signed int best_h, best_k, best_l;
- int have_negs;
-
- nequiv = num_equivs(ops, NULL);
-
- best_h = h; best_k = k; best_l = l;
- have_negs = any_negative(best_h, best_k, best_l);
- for ( p=0; p<nequiv; p++ ) {
-
- int will_have_negs;
-
- get_equiv(ops, NULL, p, h, k, l, hp, kp, lp);
-
- will_have_negs = any_negative(*hp, *kp, *lp);
-
- /* Don't lose "no negs" status */
- if ( !have_negs && will_have_negs ) continue;
-
- if ( have_negs && !will_have_negs ) {
- best_h = *hp; best_k = *kp; best_l = *lp;
- have_negs = 0;
- continue;
- }
-
- if ( *hp > best_h ) {
- best_h = *hp; best_k = *kp; best_l = *lp;
- have_negs = any_negative(best_h, best_k, best_l);
- continue;
- }
- if ( *hp < best_h ) continue;
-
- if ( *kp > best_k ) {
- best_h = *hp; best_k = *kp; best_l = *lp;
- have_negs = any_negative(best_h, best_k, best_l);
- continue;
- }
- if ( *kp < best_k ) continue;
-
- if ( *lp > best_l ) {
- best_h = *hp; best_k = *kp; best_l = *lp;
- have_negs = any_negative(best_h, best_k, best_l);
- continue;
- }
-
- }
-
- *hp = best_h; *kp = best_k; *lp = best_l;
-}
-
-
-static int is_inversion(const struct sym_op *op)
-{
- if ( (op->h[0]!=-1) || (op->h[1]!=0) || (op->h[2]!=0) ) return 0;
- if ( (op->k[0]!=0) || (op->k[1]!=-1) || (op->k[2]!=0) ) return 0;
- if ( (op->l[0]!=0) || (op->l[1]!=0) || (op->l[2]!=-1) ) return 0;
- return 1;
-}
-
-
-static int is_identity(const struct sym_op *op)
-{
- if ( (op->h[0]!=1) || (op->h[1]!=0) || (op->h[2]!=0) ) return 0;
- if ( (op->k[0]!=0) || (op->k[1]!=1) || (op->k[2]!=0) ) return 0;
- if ( (op->l[0]!=0) || (op->l[1]!=0) || (op->l[2]!=1) ) return 0;
- return 1;
-}
-
-
-static signed int determinant(const struct sym_op *op)
-{
- signed int det = 0;
-
- det += op->h[0] * (op->k[1]*op->l[2] - op->k[2]*op->l[1]);
- det -= op->h[1] * (op->k[0]*op->l[2] - op->k[2]*op->l[0]);
- det += op->h[2] * (op->k[0]*op->l[1] - op->k[1]*op->l[0]);
-
- return det;
-}
-
-
-/**
- * is_centrosymmetric:
- * @s: A %SymOpList
- *
- * Returns: non-zero if @s contains an inversion operation
- */
-int is_centrosymmetric(const SymOpList *s)
-{
- int i, n;
-
- n = num_ops(s);
- for ( i=0; i<n; i++ ) {
- if ( is_inversion(&s->ops[i]) ) return 1;
- }
-
- return 0;
-}
-
-
-static int ops_equal(const struct sym_op *op,
- signed int *h, signed int *k, signed int *l)
-{
- if ( (op->h[0]!=h[0]) || (op->h[1]!=h[1]) || (op->h[2]!=h[2]) )
- return 0;
- if ( (op->k[0]!=k[0]) || (op->k[1]!=k[1]) || (op->k[2]!=k[2]) )
- return 0;
- if ( (op->l[0]!=l[0]) || (op->l[1]!=l[1]) || (op->l[2]!=l[2]) )
- return 0;
- return 1;
-}
-
-
-static int struct_ops_equal(const struct sym_op *op1, const struct sym_op *op2)
-{
- return ops_equal(op1, op2->h, op2->k, op2->l);
-}
-
-
-/* Return true if a*b = ans */
-static int check_mult(const struct sym_op *ans,
- const struct sym_op *a, const struct sym_op *b)
-{
- signed int *ans_h, *ans_k, *ans_l;
- int val;
-
- ans_h = malloc(3*sizeof(signed int));
- ans_k = malloc(3*sizeof(signed int));
- ans_l = malloc(3*sizeof(signed int));
-
- combine_ops(a->h, a->k, a->l, b->h, b->k, b->l, ans_h, ans_k, ans_l);
- val = ops_equal(ans, ans_h, ans_k, ans_l);
-
- free(ans_h);
- free(ans_k);
- free(ans_l);
-
- return val;
-}
-
-
-/**
- * is_subgroup:
- * @source: A %SymOpList
- * @target: Another %SymOpList, which might be a subgroup of @source.
- *
- * Returns: non-zero if every operation in @target is also in @source.
- **/
-int is_subgroup(const SymOpList *source, const SymOpList *target)
-{
- int n_src, n_tgt;
- int i;
-
- n_src = num_ops(source);
- n_tgt = num_ops(target);
-
- for ( i=0; i<n_tgt; i++ ) {
-
- int j;
- int found = 0;
-
- for ( j=0; j<n_src; j++ ) {
-
- if ( struct_ops_equal(&target->ops[i],
- &source->ops[j] ) )
- {
- found = 1;
- break;
- }
-
- }
-
- if ( !found ) return 0;
-
- }
-
- return 1;
-}
-
-
-/**
- * get_ambiguities:
- * @source: The "source" symmetry, a %SymOpList
- * @target: The "target" symmetry, a %SymOpList
-
- * Calculates twinning laws. Returns a %SymOpList containing the twinning
- * operators, which are the symmetry operations which can be added to @target
- * to generate @source. Only rotations are allowable - no mirrors nor
- * inversions.
- * To count the number of possibilities, use num_ops() on the result.
- *
- * Returns: A %SymOpList containing the twinning operators, or NULL if the
- * source symmetry cannot be generated from that target symmetry without using
- * mirror or inversion operations.
- */
-SymOpList *get_ambiguities(const SymOpList *source, const SymOpList *target)
-{
- int n_src, n_tgt;
- int i;
- SymOpList *twins;
- SymOpList *src_reordered;
- SymOpMask *used;
- char *name;
- int index;
-
- n_src = num_ops(source);
- n_tgt = num_ops(target);
-
- if ( !is_subgroup(source, target) ) {
- ERROR("'%s' is not a subgroup of '%s'\n",
- symmetry_name(target), symmetry_name(source));
- return NULL;
- }
-
- if ( n_src % n_tgt != 0 ) {
- ERROR("Subgroup index would be fractional.\n");
- return NULL;
- }
- index = n_src / n_tgt;
-
- src_reordered = new_symoplist();
- used = new_symopmask(source);
-
- /* Find identity */
- for ( i=0; i<n_src; i++ ) {
- if ( used->mask[i] == 0 ) continue;
- if ( is_identity(&source->ops[i]) ) {
- add_copied_op(src_reordered, &source->ops[i]);
- used->mask[i] = 0;
- }
- }
-
- /* Find binary options (order=2) of first kind (determinant positive) */
- for ( i=0; i<n_src; i++ ) {
- if ( used->mask[i] == 0 ) continue;
- if ( (source->ops[i].order == 2)
- && (determinant(&source->ops[i]) > 0) ) {
- add_copied_op(src_reordered, &source->ops[i]);
- used->mask[i] = 0;
- }
- }
-
- /* Find other operations of first kind (determinant positive) */
- for ( i=0; i<n_src; i++ ) {
- if ( used->mask[i] == 0 ) continue;
- if ( determinant(&source->ops[i]) > 0 ) {
- add_copied_op(src_reordered, &source->ops[i]);
- used->mask[i] = 0;
- }
- }
-
- /* Find inversion */
- for ( i=0; i<n_src; i++ ) {
- if ( used->mask[i] == 0 ) continue;
- if ( is_inversion(&source->ops[i]) ) {
- add_copied_op(src_reordered, &source->ops[i]);
- used->mask[i] = 0;
- }
- }
-
- /* Find binary options of second kind (determinant negative) */
- for ( i=0; i<n_src; i++ ) {
- if ( used->mask[i] == 0 ) continue;
- if ( (source->ops[i].order == 2)
- && (determinant(&source->ops[i]) < 0) ) {
- add_copied_op(src_reordered, &source->ops[i]);
- used->mask[i] = 0;
- }
- }
-
- /* Find other operations of second kind (determinant negative) */
- for ( i=0; i<n_src; i++ ) {
- if ( used->mask[i] == 0 ) continue;
- if ( determinant(&source->ops[i]) < 0 ) {
- add_copied_op(src_reordered, &source->ops[i]);
- used->mask[i] = 0;
- }
- }
-
- int n_left_over = 0;
- for ( i=0; i<n_src; i++ ) {
- if ( used->mask[i] == 0 ) continue;
- n_left_over++;
- }
- if ( n_left_over != 0 ) {
- ERROR("%i operations left over after rearranging for"
- " left coset decomposition.\n", n_left_over);
- }
-
- if ( num_ops(src_reordered) != num_ops(source) ) {
- ERROR("%i ops went to %i after rearranging.\n",
- num_ops(src_reordered), num_ops(source));
- }
-
- free_symopmask(used);
- used = new_symopmask(src_reordered);
-
- /* This is the first method from Flack (1987) */
- for ( i=0; i<n_src; i++ ) {
-
- int j;
- if ( used->mask[i] == 0 ) continue;
-
- for ( j=1; j<n_tgt; j++ ) {
-
- int k;
- for ( k=i+1; k<n_src; k++ ) {
- if ( check_mult(&src_reordered->ops[k],
- &src_reordered->ops[i],
- &target->ops[j]) )
- {
- used->mask[k] = 0;
- }
- }
-
- }
-
- }
-
- twins = new_symoplist();
- for ( i=0; i<n_src; i++ ) {
- if ( used->mask[i] == 0 ) continue;
- if ( determinant(&src_reordered->ops[i]) < 0 ) {
- /* A mirror or inversion turned up in the list.
- * That means that no pure rotational ambiguity can
- * account for this subgroup relationship. */
- free_symoplist(twins);
- free_symopmask(used);
- free_symoplist(src_reordered);
- return NULL;
- }
- add_copied_op(twins, &src_reordered->ops[i]);
- }
-
- free_symopmask(used);
- free_symoplist(src_reordered);
-
- name = malloc(64);
- snprintf(name, 63, "%s -> %s", symmetry_name(source),
- symmetry_name(target));
- twins->name = name;
-
- return twins;
-}
-
-
-static void add_chars(char *t, const char *s, int max_len)
-{
- char *tmp;
-
- tmp = strdup(t);
-
- snprintf(t, max_len, "%s%s", tmp, s);
- free(tmp);
-}
-
-
-static char *get_matrix_name(signed int *v)
-{
- char *text;
- const int max_len = 9;
- int i;
- int printed = 0;
-
- text = malloc(max_len+1);
- text[0] = '\0';
-
- for ( i=0; i<3; i++ ) {
-
- if ( v[i] == 0 ) continue;
-
- if ( (i==0) && (v[0]==v[1]) ) {
- if ( v[i]>0 ) add_chars(text, "-", max_len);
- add_chars(text, "i", max_len);
- v[1] -= v[0];
- continue;
- }
-
- if ( printed ) add_chars(text, "+", max_len);
-
- if ( v[i]<0 ) add_chars(text, "-", max_len);
-
- if ( abs(v[i])>1 ) {
- char num[3];
- snprintf(num, 2, "%i", abs(v[i]));
- add_chars(text, num, max_len);
- }
-
- switch ( i )
- {
- case 0 : add_chars(text, "h", max_len); break;
- case 1 : add_chars(text, "k", max_len); break;
- case 2 : add_chars(text, "l", max_len); break;
- default : add_chars(text, "X", max_len); break;
- }
-
- printed = 1;
-
- }
-
- return text;
-}
-
-
-static char *name_equiv(const struct sym_op *op)
-{
- char *h, *k, *l;
- char *name;
-
- h = get_matrix_name(op->h);
- k = get_matrix_name(op->k);
- l = get_matrix_name(op->l);
- name = malloc(32);
-
- snprintf(name, 31, "%s%s%s", h, k, l);
- free(h);
- free(k);
- free(l);
-
- return name;
-}
-
-
-/**
- * describe_symmetry:
- * @s: A %SymOpList
- *
- * Writes the name and a list of operations to stderr.
- */
-void describe_symmetry(const SymOpList *s)
-{
- int i, n;
-
- n = num_equivs(s, NULL);
-
- STATUS("%15s :", symmetry_name(s));
-
- for ( i=0; i<n; i++ ) {
- char *name = name_equiv(&s->ops[i]);
- STATUS(" %6s", name);
- free(name);
- if ( (i!=0) && (i%8==0) ) STATUS("\n%15s ", "");
- }
- STATUS("\n");
-}
-
-
-/**
- * symmetry_name:
- * @ops: A %SymOpList
- *
- * Returns: a text description of @ops.
- */
-const char *symmetry_name(const SymOpList *ops)
-{
- return ops->name;
-}
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-16 23:45:35 +0000