API Periodic Boundary Conditions#
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Extracting box angles from a box matrix. |
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Building a box matrix from lengths and angles. |
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Constructing a box matrix for a given shape. |
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Return box lengths and angles from a 3x3 box matrix or an array of boxes. |
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Extracting box edge lengths from a box matrix. |
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Determining box shape from its angles. |
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Inferring the box shape from its matrix. |
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Computing box volume from a box matrix. |
Computing box volume from lengths and angles. |
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Check whether a molecular system has periodic boundary conditions (box). |
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Unwrapping coordinates across periodic boundaries to produce continuous trajectories. |
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Wrap coordinates into the minimum image convention (MIC) box. |
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Wrap coordinates into the primary periodic box. |