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-rw-r--r--src/cell.c38
-rw-r--r--src/cell.h4
-rw-r--r--src/index.c7
3 files changed, 17 insertions, 32 deletions
diff --git a/src/cell.c b/src/cell.c
index 7002f9fa..aaea6473 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -569,7 +569,8 @@ static int same_vector(struct cvec a, struct cvec b)
/* Attempt to make 'cell' fit into 'template' somehow */
-UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose)
+UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose,
+ int reduce)
{
signed int n1l, n2l, n3l;
double asx, asy, asz;
@@ -582,6 +583,7 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose)
UnitCell *new_cell = NULL;
float best_fom = +999999999.9; /* Large number.. */
int ncand[3] = {0,0,0};
+ signed int ilow, ihigh;
float ltl = 5.0; /* percent */
float angtol = deg2rad(1.5);
@@ -619,10 +621,16 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose)
return NULL;
}
+ if ( reduce ) {
+ ilow = -2; ihigh = 4;
+ } else {
+ ilow = 1; ihigh = 1;
+ }
+
/* Negative values mean 1/n, positive means n, zero means zero */
- for ( n1l=-2; n1l<=4; n1l++ ) {
- for ( n2l=-2; n2l<=4; n2l++ ) {
- for ( n3l=-2; n3l<=4; n3l++ ) {
+ for ( n1l=ilow; n1l<=ihigh; n1l++ ) {
+ for ( n2l=ilow; n2l<=ihigh; n2l++ ) {
+ for ( n3l=ilow; n3l<=ihigh; n3l++ ) {
float n1, n2, n3;
signed int b1, b2, b3;
@@ -759,28 +767,6 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose)
}
-int cells_similar(UnitCell *cell1, UnitCell *cell2)
-{
- double a1, b1, c1, al1, be1, ga1;
- double a2, b2, c2, al2, be2, ga2;
- double ltl = 5.0; /* percent */
- double angtol = deg2rad(1.5);
-
- cell_get_parameters(cell1, &a1, &b1, &c1, &al1, &be1, &ga1);
- cell_get_parameters(cell2, &a2, &b2, &c2, &al2, &be2, &ga2);
-
- if ( !within_tolerance(a1, a2, ltl) ) return 0;
- if ( !within_tolerance(b1, b2, ltl) ) return 0;
- if ( !within_tolerance(c1, c2, ltl) ) return 0;
-
- if ( fabs(al1-al2) > angtol ) return 0;
- if ( fabs(be1-be2) > angtol ) return 0;
- if ( fabs(ga1-ga2) > angtol ) return 0;
-
- return 1;
-}
-
-
/* Return sin(theta)/lambda = 1/2d. Multiply by two if you want 1/d */
double resolution(UnitCell *cell, signed int h, signed int k, signed int l)
{
diff --git a/src/cell.h b/src/cell.h
index d3edb503..c5b5d888 100644
--- a/src/cell.h
+++ b/src/cell.h
@@ -75,8 +75,8 @@ extern double resolution(UnitCell *cell,
extern void cell_print(UnitCell *cell);
-extern UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose);
-extern int cells_similar(UnitCell *c1, UnitCell *c2);
+extern UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose,
+ int reduce);
extern UnitCell *load_cell_from_pdb(const char *filename);
diff --git a/src/index.c b/src/index.c
index f285cccb..bb725fcb 100644
--- a/src/index.c
+++ b/src/index.c
@@ -179,12 +179,11 @@ void index_pattern(struct image *image, UnitCell *cell, IndexingMethod indm,
break;
case CELLR_REDUCE :
new_cell = match_cell(image->candidate_cells[i],
- cell, verbose);
+ cell, verbose, 1);
break;
case CELLR_COMPARE :
- if ( cells_similar(image->candidate_cells[i], cell) ) {
- new_cell = image->candidate_cells[i];
- }
+ new_cell = match_cell(image->candidate_cells[i],
+ cell, verbose, 0);
break;
}