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MdinfoParser

oxiphysics_io::ambermd_io

Struct MdinfoParser 

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pub struct MdinfoParser;
Expand description

Parser for AMBER mdinfo runtime output files.

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impl MdinfoParser

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pub fn parse<R: Read>(reader: R) -> Result<MdinfoSnapshot, AmberIoError>

Parse the first energy snapshot found in the mdinfo text.

Handles lines of the form:

 NSTEP =      500   TIME(PS) =       1.000
 TEMP(K) =   298.15  PRESS =     0.00
 ETOT   =   -5000.0  EKTOT  =    1000.0  EPTOT  =  -6000.0

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