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September 23, 2011 20:03
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schrodinger.application.desmond.energygroup error
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| File "../getEnergy.py", line 59, in <module> | |
| main() | |
| File "../getEnergy.py", line 55, in main | |
| csim.analyze([ energy ]) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/trajectory/desmondsimulation.py", line 425, in analyze | |
| tool.processFrame(frame) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/energygroup.py", line 453, in processFrame | |
| self._result.append(self._ega.getEnergyTimeSeries()[frame.getId()]) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/energygroup.py", line 212, in getEnergyTimeSeries | |
| self._calcEnergy() | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/energygroup.py", line 396, in _calcEnergy | |
| self._prepareCfg(self._orig_cfgfile, cfgfile, self._trjfile, outputfile) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/energygroup.py", line 231, in _prepareCfg | |
| key.update(cfg) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 2602, in update | |
| elif (isinstance( cfg, dict )) : cfg = Key( cfg ) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 2313, in _init_ | |
| self.__dict__[self._my_key( k )] = self._gen_key( cfg[k] ) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 2418, in _gen_key | |
| v = Key( cfg ) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 2313, in _init_ | |
| self.__dict__[self._my_key( k )] = self._gen_key( cfg[k] ) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 2418, in _gen_key | |
| v = Key( cfg ) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 2313, in _init_ | |
| self.__dict__[self._my_key( k )] = self._gen_key( cfg[k] ) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 2418, in _gen_key | |
| v = Key( cfg ) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 2313, in _init_ | |
| self.__dict__[self._my_key( k )] = self._gen_key( cfg[k] ) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 2424, in _gen_key | |
| v = CfgAtom( cfg ) | |
| File "/opt/Desmond_10/mmshare-v19108/lib/Linux-x86_64/lib/python2.6/site-packages/schrodinger/application/desmond/mdkey.py", line 1965, in _init_ | |
| self._val = int( s ) | |
| TypeError: int() argument must be a string or a number, not 'NoneType' |
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