lowered hard-coded unit cell limit from 70 A^3 to 40 A^3

cctbx · Jul 29, 2022 · b906a8c · b906a8c
1 parent d1a605f
commit b906a8c
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/rstbx/symmetry/constraints/a_g_conversion.h b/rstbx/symmetry/constraints/a_g_conversion.h
@@ -99,7 +99,7 @@ struct AG { // convert orientation matrix A to metrical matrix g & reverse
     G = uc_sym_mat3(g0,g1,g2,g3,g4,g5);
     cctbx::uctbx::unit_cell ersatz_uc ( cctbx::uctbx::unit_cell(G).reciprocal() );
 
-    if ( ersatz_uc.volume() <= 70.){ throw SCITBX_ERROR(
+    if ( ersatz_uc.volume() <= 40.){ throw SCITBX_ERROR(
       "Metrical matrix g is expected to be in the reciprocal setting;this appears to be direct space");
     }
 

diff --git a/rstbx/symmetry/constraints/parameter_reduction.py b/rstbx/symmetry/constraints/parameter_reduction.py
@@ -31,9 +31,9 @@ def set_orientation(self, orientation, length_unit=1.E-10):
       from cctbx.crystal_orientation import crystal_orientation
       which_setting = [crystal_orientation(orientation,True),
                        crystal_orientation(orientation,False)]
-      #kludgy test for space setting: unit cell volume is never < 70 Angstroms^3
+      #kludgy test for space setting: unit cell volume is never < 40 Angstroms^3
       conversion_to_A3 = (length_unit*length_unit*length_unit)/1.E-30
-      select = [a.unit_cell().volume()*conversion_to_A3 > 70.
+      select = [a.unit_cell().volume()*conversion_to_A3 > 40.
                 for a in which_setting]
       self.orientation = which_setting[select.index(True)]