HideyoshiNakazone/DicePlayer
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Fixes Player Class Implementation

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This commit is contained in:
Vitor Hideyoshi
2022-06-01 20:03:58 -03:00
parent 44cb4268ef
commit e54b3e55fa
10 changed files with 94 additions and 145 deletions
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7
diceplayer/DPpack/Environment/Molecule.py
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@@ -31,7 +31,7 @@ class Molecule:
energy (NDArray[Any, Any]): The energy of the represented molecule
gradient (NDArray[Any, Any]): The first derivative of the energy relative to the position
hessian (NDArray[Any, Any]): The second derivative of the energy relative to the position
totalMass (int): The total mass of the molecule
total_mass (int): The total mass of the molecule
com (NDArray[Any, Any]): The center of mass of the molecule
"""
@@ -50,7 +50,10 @@ class Molecule:
self.gradient: NDArray[Any, Any]
self.hessian: NDArray[Any, Any]
self.totalMass: int = 0
self.ghost_atoms: List[Atom] = []
self.lp_atoms: List[Atom] = []
self.total_mass: int = 0
self.com: NDArray[Any, Any] = None
def add_atom(self, a: Atom) -> None: