cell_tool: Just do all the comparisons, get rid of --csl

1 files changed, 42 insertions, 10 deletions

diff --git a/src/cell_tool.c b/src/cell_tool.c
index 0942ca15..5fef5d9f 100644
--- a/src/cell_tool.c
+++ b/src/cell_tool.c
@@ -67,13 +67,12 @@ static void show_help(const char *s)
 "     --tolerance=<tol>      Set the tolerances for cell comparison.\n"
 "                             Default: 5,1.5 (axis percentage, angle deg).\n"
 "     --highres=n            Resolution limit (Angstroms) for --rings\n"
-"     --csl                  Allow --compare to find coincidence site lattice relationships.\n"
 );
 }
 
 
 static int comparecells(UnitCell *cell, const char *comparecell,
-                        double ltl, double atl, int csl)
+                        double ltl, double atl)
 {
 	UnitCell *cell2;
 	RationalMatrix *m;
@@ -98,10 +97,9 @@ static int comparecells(UnitCell *cell, const char *comparecell,
 	tolerance[4] = atl;
 	tolerance[5] = atl;
 
-	STATUS("------------------> The comparison results:\n");
-	if ( !compare_derivative_cell_parameters(cell, cell2, tolerance, csl, &m) ) {
+	STATUS("------------------> Reindexed (strictly the same lattice):\n");
+	if ( !compare_reindexed_cell_parameters(cell, cell2, tolerance, &m) ) {
 		STATUS("No relationship found between lattices.\n");
-		return 0;
 	} else {
 		UnitCell *trans;
 		STATUS("Relationship found.  To become similar to the reference"
@@ -117,7 +115,44 @@ static int comparecells(UnitCell *cell, const char *comparecell,
 
 	}
 
-	rtnl_mtx_free(m);
+	STATUS("------------------> Derivative lattice  "
+	       "(strictly the same lattice):\n");
+	if ( !compare_derivative_cell_parameters(cell, cell2, tolerance, 0, &m) ) {
+		STATUS("No relationship found between lattices.\n");
+	} else {
+		UnitCell *trans;
+		STATUS("Relationship found.  To become similar to the reference"
+		       " cell, the input cell should be transformed by:\n");
+		rtnl_mtx_print(m);
+		STATUS("Transformed version of input unit cell:\n");
+		trans = cell_transform_rational(cell, m);
+		cell_print(trans);
+		cell_free(trans);
+		STATUS("NB transformed cell might not really be triclinic, "
+		       "it's just that I don't (yet) know how to work out what "
+		       "it is.\n");
+		rtnl_mtx_free(m);
+	}
+
+	STATUS("------------------> Coincidence site lattice "
+	       "(not strictly the same lattice):\n");
+	if ( !compare_derivative_cell_parameters(cell, cell2, tolerance, 1, &m) ) {
+		STATUS("No relationship found between lattices.\n");
+		return 0;
+	} else {
+		UnitCell *trans;
+		STATUS("Relationship found.  To become similar to the reference"
+		       " cell, the input cell should be transformed by:\n");
+		rtnl_mtx_print(m);
+		STATUS("Transformed version of input unit cell:\n");
+		trans = cell_transform_rational(cell, m);
+		cell_print(trans);
+		cell_free(trans);
+		STATUS("NB transformed cell might not really be triclinic, "
+		       "it's just that I don't (yet) know how to work out what "
+		       "it is.\n");
+		rtnl_mtx_free(m);
+	}
 
 	return 0;
 }
@@ -442,7 +477,6 @@ int main(int argc, char *argv[])
 	float highres;
 	double rmax = 1/(2.0e-10);
 	char *trans_str = NULL;
-	int csl = 0;
 
 	/* Long options */
 	const struct option longopts[] = {
@@ -461,7 +495,6 @@ int main(int argc, char *argv[])
 
 		{"transform",          1, NULL,                4},
 		{"highres",            1, NULL,                5},
-		{"csl",                0, &csl,                1},
 
 		{0, 0, NULL, 0}
 	};
@@ -588,8 +621,7 @@ int main(int argc, char *argv[])
 	if ( mode == CT_FINDAMBI ) return find_ambi(cell, sym, ltl, atl);
 	if ( mode == CT_UNCENTER ) return uncenter(cell, out_file);
 	if ( mode == CT_RINGS ) return all_rings(cell, sym, rmax);
-	if ( mode == CT_COMPARE ) return comparecells(cell, comparecell,
-	                                              ltl, atl, csl);
+	if ( mode == CT_COMPARE ) return comparecells(cell, comparecell, ltl, atl);
 	if ( mode == CT_TRANSFORM ) return transform(cell, trans_str, out_file);
 	if ( mode == CT_CHOICES ) return cell_choices(cell);