109 lines
3.6 KiB
Python
109 lines
3.6 KiB
Python
from diceplayer.dice.dice_input import (
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NPTEqConfig,
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NPTTerConfig,
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NVTEqConfig,
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NVTTerConfig,
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)
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from diceplayer.dice.dice_wrapper import DiceWrapper, DiceEnvironment
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from diceplayer.logger import logger
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from diceplayer.state.state_model import StateModel
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import shutil
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from pathlib import Path
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from threading import Thread
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class DiceHandler:
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def __init__(self, step_directory: Path):
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self.dice_directory = step_directory / "dice"
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def run(self, state: StateModel, cycle: int) -> list[DiceEnvironment]:
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if self.dice_directory.exists():
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logger.info(
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f"Found dice directory: {self.dice_directory}, this directory will be purged for a clean state"
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)
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shutil.rmtree(self.dice_directory)
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self.dice_directory.mkdir(parents=True)
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return self.run_simulations(state, cycle)
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def run_simulations(self, state: StateModel, cycle: int) -> list[DiceEnvironment]:
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results = []
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threads = []
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for p in range(state.config.dice.nprocs):
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t = Thread(target=self._simulation_process, args=(state, cycle, p, results))
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threads.append(t)
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t.start()
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for t in threads:
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t.join()
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if len(results) != state.config.dice.nprocs:
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raise RuntimeError(
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f"Expected {state.config.dice.nprocs} simulation results, but got {len(results)}"
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)
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return [
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i for i in [r for r in results]
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]
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def _simulation_process(
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self, state: StateModel, cycle: int, proc: int, results: list[list[DiceEnvironment]]
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) -> None:
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proc_directory = self.dice_directory / f"{proc:02d}"
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if proc_directory.exists():
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shutil.rmtree(proc_directory)
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proc_directory.mkdir(parents=True)
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dice = DiceWrapper(state.config.dice, proc_directory)
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self._generate_phb_file(state, proc_directory)
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if state.config.dice.randominit == "first" and cycle >= 0:
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self._generate_last_xyz(state, proc_directory)
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else:
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nvt_ter_config = NVTTerConfig.from_config(state.config)
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dice.run(nvt_ter_config)
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if len(state.config.dice.nstep) == 2:
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nvt_eq_config = NVTEqConfig.from_config(state.config)
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dice.run(nvt_eq_config)
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elif len(state.config.dice.nstep) == 3:
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npt_ter_config = NPTTerConfig.from_config(state.config)
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dice.run(npt_ter_config)
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npt_eq_config = NPTEqConfig.from_config(state.config)
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dice.run(npt_eq_config)
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results.append(dice.parse_results(state.system))
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@staticmethod
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def _generate_phb_file(state: StateModel, proc_directory: Path) -> None:
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fstr = "{:<3d} {:>3d} {:>10.5f} {:>10.5f} {:>10.5f} {:>10.6f} {:>9.5f} {:>7.4f}\n"
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phb_file = proc_directory / state.config.dice.ljname
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with open(phb_file, "w") as f:
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f.write(f"{state.config.dice.combrule}\n")
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f.write(f"{len(state.config.dice.nmol)}\n")
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for molecule in state.system.molecule:
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f.write(f"{len(molecule.atom)} {molecule.molname}\n")
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for atom in molecule.atom:
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f.write(
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fstr.format(
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atom.lbl,
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atom.na,
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atom.rx,
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atom.ry,
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atom.rz,
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atom.chg,
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atom.eps,
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atom.sig,
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)
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)
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def _generate_last_xyz(self, state: StateModel, proc_directory: Path) -> None: ...
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