ProteinSetup

• Introduction
  
• How it works
  
• Invocation
  
• Input/Output files
  
• Examples
  

Introduction

How it works

1. You specify the expected cell axes lengths
2. You specify a lower and upper Volume limit
3. The program will create
   • view.init
     invocation of view will create a zoom window
   • evpy-config
     setup protein for the python programs.
   • peakref.init
     increase axiszero and anglezero for peakref
   • dirax.init
     change defaults for for dirax:
     • increase anglezero
     • increase axiszero
     • increase compareangle
     • increase compareaxis
     • increase dmax
     • increase maxtrio
     • set qvforbid
     • set voltest

Invocation

• You specify the expected cell axes lengths
• You specify a lower and upper Volume limit
• The program creates the scripts

Input/Output files

Input Files

Output files

• dirax.init
• evpy-config
• peakref.init
• view.init

Examples

• proteinsetup
  Created evpy-config Created view.init Created dirax.init
  expected axis (primitive cell) a [100.0]
  expected axis (primitive cell) b [100.0]
  expected axis (primitive cell) c [100.0]
  minimum (primitive) volume[300000.0]
  maximum (primitive) volume[3000000.0]
  Dirax volume test = voltest 300000.0 3000000.0 Created peakref.init
  

• You may use a dot or equal sign to select the proposed defaults.
  

  proteinsetup 40 = 120 = =/2
  Created evpy-config Created view.init Created dirax.init
  Dirax volume test = voltest 144000.0 720000.0 Created peakref.init