diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/cell_tool.c | 38 |
1 files changed, 30 insertions, 8 deletions
diff --git a/src/cell_tool.c b/src/cell_tool.c index 4a2e17f9..b48b538e 100644 --- a/src/cell_tool.c +++ b/src/cell_tool.c @@ -73,8 +73,10 @@ static int comparecells(UnitCell *cell, const char *comparecell, double ltl, double atl) { signed int i[9]; + int b[9]; const int maxorder = 2; UnitCell *cell2; + RationalMatrix *m; STATUS("Comparing with: %s\n", comparecell); @@ -95,6 +97,7 @@ static int comparecells(UnitCell *cell, const char *comparecell, STATUS("Reciprocal angle tolerance %f degrees\n", rad2deg(atl)); STATUS("This will take about 30 seconds. Please wait...\n"); + m = rtnl_mtx_new(3, 3); for ( i[0]=-maxorder; i[0]<=+maxorder; i[0]++ ) { for ( i[1]=-maxorder; i[1]<=+maxorder; i[1]++ ) { for ( i[2]=-maxorder; i[2]<=+maxorder; i[2]++ ) { @@ -104,31 +107,40 @@ static int comparecells(UnitCell *cell, const char *comparecell, for ( i[6]=-maxorder; i[6]<=+maxorder; i[6]++ ) { for ( i[7]=-maxorder; i[7]<=+maxorder; i[7]++ ) { for ( i[8]=-maxorder; i[8]<=+maxorder; i[8]++ ) { + for ( b[0]=0; b[0]<=1; b[0]++ ) { + for ( b[1]=0; b[1]<=1; b[1]++ ) { + for ( b[2]=0; b[2]<=1; b[2]++ ) { + for ( b[3]=0; b[3]<=1; b[3]++ ) { + for ( b[4]=0; b[4]<=1; b[4]++ ) { + for ( b[5]=0; b[5]<=1; b[5]++ ) { + for ( b[6]=0; b[6]<=1; b[6]++ ) { + for ( b[7]=0; b[7]<=1; b[7]++ ) { + for ( b[8]=0; b[8]<=1; b[8]++ ) { UnitCell *nc; - IntegerMatrix *m; int j, k; int l = 0; - m = intmat_new(3, 3); for ( j=0; j<3; j++ ) { for ( k=0; k<3; k++ ) { - intmat_set(m, j, k, i[l++]); + if ( b[l] || i[l]==1 || i[l]==-1 ) { + rtnl_mtx_set(m, j, k, rtnl(i[l], 1)); + } else { + rtnl_mtx_set(m, j, k, rtnl(1, i[l])); + } + l++; } } - if ( intmat_det(m) < 1 ) continue; - - nc = cell_transform_intmat(cell, m); + nc = cell_transform_rational(cell, m); if ( compare_cell_parameters(cell2, nc, ltl, atl) ) { STATUS("-----------------------------------------------" "-------------------------------------------\n"); cell_print(nc); - intmat_print(m); + rtnl_mtx_print(m); } - intmat_free(m); cell_free(nc); } @@ -140,6 +152,16 @@ static int comparecells(UnitCell *cell, const char *comparecell, } } } + } + } + } + } + } + } + } + } + } + rtnl_mtx_free(m); return 0; } |