[AMBER] MMPBSA_API: AmberTools13 vs. 15

From: Gerald Monard <Gerald.Monard.univ-lorraine.fr>
Date: Tue, 23 Jun 2015 15:49:27 +0200


In the same spirit as an earlier email. I'm trying to load MMPBSA.py
results with the MMPBA API.
My scripts, in the spirit of the Amber documentation (section 31.4),
starts with:
import os
import sys
sys.path.append(os.path.join(os.getenv('AMBERHOME'), 'bin'))
from MMPBSA_mods import API as MMPBSA_API
results = MMPBSA_API.load_mmpbsa_info('_MMPBSA_info')

In AmberTools13, no problem:
>>> results = MMPBSA_API.load_mmpbsa_info('_MMPBSA_info')
Loading and checking parameter files for compatibility...

In AmberTools15:
>>> results = MMPBSA_API.load_mmpbsa_info('_MMPBSA_info')
Traceback (most recent call last):
   File "<stdin>", line 1, in <module>
"/opt/amber15-gnu/lib/python2.6/site-packages/MMPBSA_mods/API.py", line
358, in load_mmpbsa_info
"/opt/amber15-gnu/lib/python2.6/site-packages/MMPBSA_mods/main.py", line
928, in parse_output_files
AttributeError: 'MMPBSA_App' object has no attribute 'using_chamber'

I have checked the source code and could not see any definition of
using_chamber in the python parts.
Any idea?



  Prof. Gerald MONARD
  SRSMC, Université de Lorraine, CNRS
  Boulevard des Aiguillettes B.P. 70239
  F-54506 Vandoeuvre-les-Nancy, FRANCE
  e-mail : Gerald.Monard.univ-lorraine.fr
  tel.   : +33 (0)383.684.381
  fax    : +33 (0)383.684.371
  web    : http://www.monard.info
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Received on Tue Jun 23 2015 - 07:00:03 PDT
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