|
|
| __init__(self,
cst,
trjfile,
orig_cfgfile,
groups,
volume,
pressure) |
|
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|
getGroups(self)
Return energy groups. |
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|
|
|
getEnergyTimeSeries(self)
return energy values |
|
|
|
|
getVolumeTimeSeries(self)
return volume series |
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|
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|
getPressureTimeSeries(self)
return pressure series |
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|
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|
_prepareCfg(self,
orig_cfgfile,
new_cfgfile,
cmsfile,
trjfile,
outputfile)
Prepare a config file for vrun using backend config file. |
|
|
|
|
_prepareCmsfile(self,
cst,
cmsfile,
groups)
Create a cms file for vrun based on group definition. |
|
|
|
|
_launchVrun(self,
cfgfile,
cmsfile)
Launch vrun to evaluate energy. |
|
|
|
|
_parseOutput(self,
filename,
groups)
Parse output from vrun to retrieve energy. |
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|
|
_sort_dict(self,
d)
sort dictionary values by keys; return two lists |
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|
