[phenixbb] Estimation of ligand binding affinity by occupancy refinement

Nora Cronin Nora.Cronin at icr.ac.uk
Tue May 1 06:32:54 PDT 2012

I'm having a small problem with format - entering fixed_ensembles in automr:

my input:

  fixed_ensembles {
    fixed_ensembleID_list = "ensemble_1"
    fixed_euler_list = 87.09  64.28 257.24
    fixed_frac_list = 0.540  0.079  0.069
    fixed_frac_list_is_fractional = True

Phenix output:

Adding Ensemble  ensemble_1  as fixed solution with:
 Euler angles:  [87.09, 64.28, 257.24]
 Coords (orthogonal A):  [0.54, 0.079, 0.069]
*************ERROR ENDING *******************

AutoMR Input failed
Python argument types in
    SOLU.addSOLU_6DIM_ENSE(InputMR_AUTO, str, list, bool, list, float, bool, bool, bool)
did not match C++ signature:
    addSOLU_6DIM_ENSE(phaser::SOLU {lvalue}, std::string, scitbx::vec3<double>, bool, scitbx::vec3<double>, double, bool, bool, bool, bool, scitbx::vec3<double>, double)
*************ERROR ENDING *******************

In addition to fixed two solutions is it necessary to repeat the key phrases or can one add to "fixed_euler_list" in groups of three (do they need to be comma delimited?


Dr N B Cronin
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