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authorThomas White <taw@physics.org>2014-03-24 12:00:51 +0100
committerThomas White <taw@physics.org>2014-03-24 12:06:02 +0100
commitf50355434a331e1480f30086789fa61a2c1af991 (patch)
tree7c5beeeddb9f4163476dcf1bda48867ec02e3423 /libcrystfel
parentce8e55506a558b20caeb59957e5df509b8cada1a (diff)
Add parse_symmetry_operations()
Diffstat (limited to 'libcrystfel')
-rw-r--r--libcrystfel/src/symmetry.c82
-rw-r--r--libcrystfel/src/symmetry.h7
2 files changed, 83 insertions, 6 deletions
diff --git a/libcrystfel/src/symmetry.c b/libcrystfel/src/symmetry.c
index dec8a520..47ba088b 100644
--- a/libcrystfel/src/symmetry.c
+++ b/libcrystfel/src/symmetry.c
@@ -3,11 +3,11 @@
*
* Symmetry
*
- * Copyright © 2012 Deutsches Elektronen-Synchrotron DESY,
- * a research centre of the Helmholtz Association.
+ * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * a research centre of the Helmholtz Association.
*
* Authors:
- * 2010-2012 Thomas White <taw@physics.org>
+ * 2010-2014 Thomas White <taw@physics.org>
*
* This file is part of CrystFEL.
*
@@ -1585,6 +1585,82 @@ SymOpList *get_ambiguities(const SymOpList *source, const SymOpList *target)
}
+static IntegerMatrix *parse_symmetry_operation(const char *s)
+{
+ IntegerMatrix *m;
+ char **els;
+ int n, i;
+
+
+ n = assplode(s, ",", &els, ASSPLODE_NONE);
+ if ( n != 3 ) {
+ for ( i=0; i<n; i++ ) free(els[i]);
+ free(els);
+ return NULL;
+ }
+
+ m = intmat_new(3, 3);
+ if ( m == NULL ) return NULL;
+
+ for ( i=0; i<n; i++ ) {
+
+ int c;
+ size_t cl;
+ int sign = +1;
+ int nh = 0;
+ int nk = 0;
+ int nl = 0;
+
+ cl = strlen(els[i]);
+
+ for ( c=0; c<cl; c++ ) {
+ if ( els[i][c] == '-' ) sign = -1;
+ if ( els[i][c] == '+' ) sign = +1;
+ if ( els[i][c] == 'h' ) nh += sign;
+ if ( els[i][c] == 'k' ) nk += sign;
+ if ( els[i][c] == 'l' ) nl += sign;
+ }
+
+ intmat_set(m, i, 0, nh);
+ intmat_set(m, i, 1, nk);
+ intmat_set(m, i, 2, nl);
+
+ free(els[i]);
+
+ }
+ free(els);
+
+ return m;
+}
+
+
+SymOpList *parse_symmetry_operations(const char *s)
+{
+ SymOpList *sol;
+ char **ops;
+ int n, i;
+
+ sol = new_symoplist();
+ if ( sol == NULL ) return NULL;
+
+ n = assplode(s, ";:", &ops, ASSPLODE_NONE);
+ for ( i=0; i<n; i++ ) {
+ IntegerMatrix *m;
+ m = parse_symmetry_operation(ops[i]);
+ if ( m != NULL ) {
+ add_symop(sol, m);
+ } else {
+ ERROR("Invalid symmetry operation '%s'\n", ops[i]);
+ /* Try the next one */
+ }
+ free(ops[i]);
+ }
+ free(ops);
+
+ return sol;
+}
+
+
static void add_chars(char *t, const char *s, int max_len)
{
char *tmp;
diff --git a/libcrystfel/src/symmetry.h b/libcrystfel/src/symmetry.h
index 6bb6210e..a16f523e 100644
--- a/libcrystfel/src/symmetry.h
+++ b/libcrystfel/src/symmetry.h
@@ -3,11 +3,11 @@
*
* Symmetry
*
- * Copyright © 2012 Deutsches Elektronen-Synchrotron DESY,
- * a research centre of the Helmholtz Association.
+ * Copyright © 2012-2014 Deutsches Elektronen-Synchrotron DESY,
+ * a research centre of the Helmholtz Association.
*
* Authors:
- * 2010-2012 Thomas White <taw@physics.org>
+ * 2010-2014 Thomas White <taw@physics.org>
*
* This file is part of CrystFEL.
*
@@ -84,5 +84,6 @@ extern int is_centric(signed int h, signed int k, signed int l,
const SymOpList *ops);
extern void add_symop(SymOpList *ops, IntegerMatrix *m);
+extern SymOpList *parse_symmetry_operations(const char *s);
#endif /* SYMMETRY_H */