Hi Nora, I'm sorry for the trouble! I tried your fixed ensemble command out with the current phenix and it ran fine for me. Could you possibly try downloading a very recent nightly build and see if that fixes the problem? If not, please let me know and we'll fix it. All the best, Tom T parameter file: ... fixed_ensembles { fixed_ensembleID_list = ensemble_1 fixed_euler_list = 87.09 64.28 257.24 fixed_frac_list = 0.54 0.079 0.069 fixed_frac_list_is_fractional = True } 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] Keeping all solutions within 75.00 percent of the best solution Only searching in Space Group given in MTZ file plus opposite hand if enantiomorphic) Trying only input search order Disabling consistency check for all ensembles Starting PHASER ... Note: the "orthogonal A" is a typo I just noticed and I have now fixed that to say "fractional" in this case... ________________________________________ From: [email protected] [[email protected]] on behalf of Nora Cronin [[email protected]] Sent: Tuesday, May 01, 2012 7:32 AM To: PHENIX user mailing list Subject: Re: [phenixbb] Estimation of ligand binding affinity by occupancy refinement 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 ******************* [1 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? Nora Dr N B Cronin X-Ray Laboratory Manager Tel. (+44) 020 7153 5445 Section of Structural Biology Fax. (+44) 020 7153 5456 Chester Beatty Laboratories mobile: (+44) 07787554059 The Institute of Cancer Research 237 Fulham Road London SW3 6JB The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network. _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb