[phenixbb] real space residuals

[Pavel Afonine]

HI,

oh, I see, residuals are of course different.

What do you need them for? We have at least two real-space target types. 
This is not exposed to user-accessible level, though you can compute 
these target values using a Python script.

One is just a sum of density map values at interpolated at atomic centers.
The other one is a squared sum of differences (rho_target-rho_model).

Pavel

On 9/26/11 1:04 PM, Nathaniel Echols wrote:
> These all output correlation coefficients, not residuals.
>
> On Mon, Sep 26, 2011 at 1:02 PM, Pavel Afonine<pafonine at lbl.gov>  wrote:
>> Hi,
>>
>> option 1:
>>
>> phenix.model_vs_data model.pdb data.mtz comprehensive=true
>>
>> will output map CC per atom or per residue.
>>
>> option 2:
>>
>> phenix.real_space_correlation
>>
>> can be used if more fine-tuning is needed.
>>
>> option 3:
>>
>> phenix.get_cc_mtz_mtz
>> and
>> phenix.get_cc_mtz_pdb
>>
>> Also, it is under 30 lines of Python code if using CCTBX.
>>
>> Pavel
>>
>>
>> On 9/26/11 12:56 PM, Bradley Hintze wrote:
>>
>> Hey phenix,
>> I see a util for real space correlation. Real space residuals are slightly
>> different. Is the a tool to calculate RSR in phenix?
>>
>> --
>> Bradley J. Hintze
>> Duke University
>> Graduate Student
>> Department of Biochemistry
>>
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