feat: add dice input generation and player routines for NVT/NPT simulations

diceplayer/dice/dice_input.py

@@ -0,0 +1,186 @@
+from diceplayer.config import PlayerConfig
+
+from typing_extensions import Self
+
+import random
+from abc import ABC
+from dataclasses import dataclass, fields
+from typing import Any, Sequence, TextIO
+
+
+@dataclass(slots=True)
+class BaseConfig(ABC):
+    ncores: int
+    ljname: str
+    outname: str
+    nmol: Sequence[int]
+    temp: float
+    seed: int
+    isave: int
+    press: float = 1.0
+
+    def write_dice_config(self, io_writer: TextIO) -> None:
+        for field in fields(self):
+            key = field.name
+            value = getattr(self, key)
+
+            if value is None:
+                continue
+
+            io_writer.write(f"{key} = {self._serialize_value(value)}\n")
+
+        io_writer.write("$end\n")
+
+    @classmethod
+    def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
+        base_fields = cls._extract_base_fields(config)
+        return cls(**base_fields, **kwargs)
+
+    @staticmethod
+    def _extract_base_fields(config: PlayerConfig) -> dict[str, Any]:
+        seed: int
+        if config.dice.seed is not None:
+            seed = config.dice.seed
+        else:
+            seed = random.randint(0, 2**32 - 1)
+
+        return dict(
+            ncores=config.ncores,
+            ljname=config.dice.ljname,
+            outname=config.dice.outname,
+            nmol=config.dice.nmol,
+            temp=config.dice.temp,
+            seed=seed,
+            isave=config.dice.isave,
+            press=config.dice.press,
+        )
+
+    @staticmethod
+    def _get_nstep(config: PlayerConfig, idx: int) -> int:
+        if len(config.dice.nstep) > idx:
+            return config.dice.nstep[idx]
+        return config.dice.nstep[-1]
+
+    @staticmethod
+    def _serialize_value(value: Any) -> str:
+        if value is None:
+            raise ValueError("DICE configuration cannot serialize None values")
+
+        if isinstance(value, bool):
+            return "yes" if value else "no"
+
+        if isinstance(value, (list, tuple)):
+            return " ".join(str(v) for v in value)
+
+        return str(value)
+
+
+# -----------------------------------------------------
+# NVT BASE
+# -----------------------------------------------------
+
+
+@dataclass(slots=True)
+class NVTConfig(BaseConfig):
+    title: str = "Diceplayer Run - NVT"
+    dens: float = 0.0
+    nstep: int = 0
+    vstep: int = 0
+
+
+# -----------------------------------------------------
+# NVT THERMALIZATION
+# -----------------------------------------------------
+
+
+@dataclass(slots=True)
+class NVTTerConfig(NVTConfig):
+    title: str = "Diceplayer Run - NVT Thermalization"
+    upbuf: int = 360
+
+    @classmethod
+    def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
+        return super(NVTTerConfig, cls).from_config(
+            config,
+            dens=config.dice.dens,
+            nstep=cls._get_nstep(config, 0),
+            upbuf=config.dice.upbuf,
+            vstep=0,
+            **kwargs,
+        )
+
+
+# -----------------------------------------------------
+# NVT PRODUCTION
+# -----------------------------------------------------
+
+
+@dataclass(slots=True)
+class NVTEqConfig(NVTConfig):
+    title: str = "Diceplayer Run - NVT Production"
+    irdf: int = 0
+
+    @classmethod
+    def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
+        return super(NVTEqConfig, cls).from_config(
+            config,
+            dens=config.dice.dens,
+            nstep=cls._get_nstep(config, 1),
+            irdf=config.dice.irdf,
+            vstep=0,
+            **kwargs,
+        )
+
+
+# -----------------------------------------------------
+# NPT BASE
+# -----------------------------------------------------
+
+
+@dataclass(slots=True)
+class NPTConfig(BaseConfig):
+    title: str = "Diceplayer Run - NPT"
+    nstep: int = 0
+    vstep: int = 5000
+
+
+# -----------------------------------------------------
+# NPT THERMALIZATION
+# -----------------------------------------------------
+
+
+@dataclass(slots=True)
+class NPTTerConfig(NPTConfig):
+    title: str = "Diceplayer Run - NPT Thermalization"
+    dens: float | None = None
+
+    @classmethod
+    def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
+        return super(NPTTerConfig, cls).from_config(
+            config,
+            dens=config.dice.dens,
+            nstep=cls._get_nstep(config, 1),
+            vstep=config.dice.vstep,
+            **kwargs,
+        )
+
+
+# -----------------------------------------------------
+# NPT PRODUCTION
+# -----------------------------------------------------
+
+
+@dataclass(slots=True)
+class NPTEqConfig(NPTConfig):
+    title: str = "Diceplayer Run - NPT Production"
+    dens: float | None = None
+
+    @classmethod
+    def from_config(cls, config: PlayerConfig, **kwargs) -> Self:
+        return super(NPTEqConfig, cls).from_config(
+            config,
+            dens=config.dice.dens,
+            nstep=cls._get_nstep(config, 2),
+            vstep=config.dice.vstep,
+            **kwargs,
+        )