Changeset 4095 for trunk/G2shapes.py


Ignore:
Timestamp:
Aug 16, 2019 10:58:08 AM (2 years ago)
Author:
vondreele
Message:

improve dmax estimation - use proper selected weights
ditto P(R) calculation
remove Seq fit from all but particle fits - not appropriate for rest.
Add option for bead separation in SHAPES results - improves appearance in small proteins

File:
1 edited

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  • trunk/G2shapes.py

    r4094 r4095  
    11161116    surface_scale = shapeDict['AAglue']
    11171117    pdbOut = shapeDict['pdbOut']
     1118    box_step = shapeDict.get('boxStep',4.0)
    11181119    Phases = []
    11191120    Patterns = []
     
    13001301   
    13011302    # Box parametere
    1302     box_step = 5.0
     1303#    box_step = 4.0      #5.0
    13031304    box_pt_vol = box_step*box_step*box_step
    13041305   
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