Repository : ssh://g18-sc-serv-04.diamond.ac.uk/cctbx

On branch  : master








commit 9339fd5f7d240f0d6f85dd57ce42e796d19608f1

Author: pcxod <oleg_dolomanov@hotmail.com>

Date:   Wed Sep 5 13:29:29 2018 +0100



    re-defining the shift/est convergence limit in terms of crystallographic rather than independent parameters to make it easier to relate to the convergence reported in the CIF; also caching the shifts for further analysis and reporting;










9339fd5f7d240f0d6f85dd57ce42e796d19608f1

scitbx/lstbx/normal_eqns_solving.py | 17 +++++++++++------

1 file changed, 11 insertions(+), 6 deletions(-)

diff --git a/scitbx/lstbx/normal_eqns_solving.py b/scitbx/lstbx/normal_eqns_solving.py

index 660304eab..45f070622 100644

--- a/scitbx/lstbx/normal_eqns_solving.py

+++ b/scitbx/lstbx/normal_eqns_solving.py

@@ -140,15 +140,20 @@ class iterations(object):

     a = self.non_linear_ls.normal_matrix_packed_u()

     a.matrix_packed_u_diagonal_add_in_place(value*a.matrix_packed_u_diagonal())



-  def do_scale_shifts(self, max_shift_over_esd):

+  def do_scale_shifts(self, limit_shift_over_su):

     x = self.non_linear_ls.step()

     esd = self.non_linear_ls.covariance_matrix().matrix_packed_u_diagonal()

-    x_over_esd = flex.abs(x/flex.sqrt(esd))

-    max_val = flex.max(x_over_esd)

-    if max_val < self.convergence_as_shift_over_esd:

+    ls_shifts_over_su = flex.abs(x/flex.sqrt(esd))

+    #max shift for the LS

+    self.max_ls_shift_over_su = flex.max(ls_shifts_over_su)

+    jac_tr = self.non_linear_ls.actual.\

+      reparametrisation.jacobian_transpose_matching_grad_fc()

+    self.shifts_over_su = jac_tr.transpose() * ls_shifts_over_su

+    self.max_shift_over_su = flex.max(self.shifts_over_su)

+    if self.max_shift_over_su < self.convergence_as_shift_over_esd:

       return True

-    if max_val > max_shift_over_esd:

-      shift_scale = max_shift_over_esd/max_val

+    if self.max_ls_shift_over_su > limit_shift_over_su:

+      shift_scale = limit_shift_over_su/self.max_ls_shift_over_su

       x *= shift_scale

     return False



