diff options
| -rw-r--r-- | src/cell_tool.c | 34 |
1 files changed, 34 insertions, 0 deletions
diff --git a/src/cell_tool.c b/src/cell_tool.c index 6d0c5f1e..9b7d6a6b 100644 --- a/src/cell_tool.c +++ b/src/cell_tool.c @@ -329,6 +329,30 @@ static int uncenter(UnitCell *cell, const char *out_file) } +static int transform(UnitCell *cell, const char *trans_str) +{ + RationalMatrix *trans; + UnitCell *nc; + + trans = parse_cell_transformation(trans_str); + if ( trans == NULL ) { + ERROR("Invalid cell transformation '%s'\n", trans_str); + return 1; + } + + nc = cell_transform_rational(cell, trans); + + STATUS("------------------> The transformation matrix:\n"); + rtnl_mtx_print(trans); + STATUS("Determinant = %s\n", rtnl_format(rtnl_mtx_det(trans))); + + STATUS("------------------> The transformed unit cell:\n"); + cell_print(nc); + + return 0; +} + + enum { CT_NOTHING, CT_FINDAMBI, @@ -336,6 +360,7 @@ enum { CT_RINGS, CT_COMPARE, CT_CHOICES, + CT_TRANSFORM, }; @@ -354,6 +379,7 @@ int main(int argc, char *argv[]) char *out_file = NULL; float highres; double rmax = 1/(2.0e-10); + char *trans_str = NULL; /* Long options */ const struct option longopts[] = { @@ -368,6 +394,8 @@ int main(int argc, char *argv[]) {"uncentre", 0, &mode, CT_UNCENTER}, {"rings", 0, &mode, CT_RINGS}, {"compare-cell", 1, NULL, 3}, + {"cell-choices", 0, &mode, CT_CHOICES}, + {"transform", 1, NULL, 4}, {"highres", 1, NULL, 5}, {0, 0, NULL, 0} @@ -404,6 +432,11 @@ int main(int argc, char *argv[]) mode = CT_COMPARE; break; + case 4 : + trans_str = strdup(optarg); + mode = CT_TRANSFORM; + break; + case 5 : if ( sscanf(optarg, "%e", &highres) != 1 ) { ERROR("Invalid value for --highres\n"); @@ -491,6 +524,7 @@ int main(int argc, char *argv[]) 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); + if ( mode == CT_TRANSFORM ) return transform(cell, trans_str); /* FIXME: Everything else */ ERROR("Sorry, this mode of operation is not yet implemented.\n"); |