[Xplor-nih] comprehension problem in anneal.py source code

Marco Roeben roeben at fmp-berlin.de
Tue Jun 5 09:19:26 EDT 2007


Hello everyone,

I'm quite new to xplor-nih and I've encountered a small comprehension problem 
in the anneal.py python script from xplor-nih/eginput/gb1_rdc.

In def calcOneStructure(loopInfo): (line numer 267) there is following part 
defined:

# optional cooling in Cartesian coordinates
#
protocol.initDynamics(minc,
                          potList=potList,
                          numSteps=100,       # at each temp: 100 steps or
                          finalTime=.4 ,          # .2ps, whichever is less
                          printInterval=100)
#cart_cool.run()

Is this true, that when I delete the last hash character '#' then additional 
calculation should be initiated, but 'cart_cool' isn't anywhere else defined. 
Shouldn't there someone exist something like 

cart_cool protocol.initDynamics(...) ?


with best regards

Marco


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