Source code for icolos.utils.execute_external.prime

from icolos.utils.enums.program_parameters import PrimeEnum, SchrodingerExecutablesEnum
from icolos.utils.execute_external.execute import ExecutorBase

SEE = SchrodingerExecutablesEnum()
EE = PrimeEnum()


[docs]class PrimeExecutor(ExecutorBase): """For the execution of the "prime_mmgbsa" binary.""" def __init__(self, prefix_execution=None, binary_location=None): super().__init__( prefix_execution=prefix_execution, binary_location=binary_location )
[docs] def execute( self, command: str, arguments: list, check=True, location=None, pipe_input=None ): # check, whether a proper executable is provided if command not in [EE.PRIME_MMGBSA]: raise ValueError( "Parameter command must be an dictionary of the internal Prime executable list." ) return super().execute( command=command, arguments=arguments, check=check, location=location, pipe_input=pipe_input, )
[docs] def is_available(self): try: result = self.execute( command=EE.PRIME_MMGBSA, arguments=[EE.PRIME_HELP], check=True ) if EE.PRIME_HELP_IDENTIFICATION_STRING in result.stdout: return True return False except Exception as e: return False