Periodic boundary conditions#
Getting the angles of a PBC box |
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Getting the PBC box defined by its lengths and angles |
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Constructing a PBC box matrix for a given shape |
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Getting the lengths and angles of a PBC box |
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Getting the lengths of a PBC box |
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Getting the shape of a PBC box defined by its angles |
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Getting the shape of a PBC box |
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Getting the volume of a PBC box |
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Getting the volume of a PBC box defined by its lengths and angles |
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Checking if a molecular system has PBC |
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Unwrapping coordinates across periodic boundaries to restore spatial continuity |
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Wrapping coordinates into the Minimum Image Convention (MIC) box |
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Wrapping coordinates into the primary periodic unit cell |