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States

io.amber.v22.states.AMBER_V22_PATTERNS = {AmberV22State.PRELUDE: [b'Amber 22 PMEMD'], AmberV22State.FILE_ASSIGNMENTS: [b'File Assignments:'], AmberV22State.INPUT_FILE: [b'Here is the input file:'], AmberV22State.SYSTEM_INFO: [b' 1. RESOURCE USE:'], AmberV22State.CONTROL_DATA: [b' 2. CONTROL DATA FOR THE RUN'], AmberV22State.ATOMIC_COORDS: [b' 3. ATOMIC COORDINATES AND VELOCITIES'], AmberV22State.RESULTS: [b' 4. RESULTS'], AmberV22State.AVERAGES: [b' A V E R A G E S O V E R'], AmberV22State.TIMINGS: [b' 5. TIMINGS'], AmberV22State.COMPLETE: [b'Master Total wall time:']} module-attribute

io.amber.v22.states.AmberV22State

Bases: Enum

States for Amber v22 output files

ATOMIC_COORDS = auto() class-attribute instance-attribute

AVERAGES = auto() class-attribute instance-attribute

COMPLETE = auto() class-attribute instance-attribute

CONTROL_DATA = auto() class-attribute instance-attribute

FILE_ASSIGNMENTS = auto() class-attribute instance-attribute

INPUT_FILE = auto() class-attribute instance-attribute

PRELUDE = auto() class-attribute instance-attribute

RESULTS = auto() class-attribute instance-attribute

SYSTEM_INFO = auto() class-attribute instance-attribute

TIMINGS = auto() class-attribute instance-attribute

UNKNOWN = auto() class-attribute instance-attribute