Description
Calculate a supplied orthogonal cell coordinate fraction.
Molecular calculations use explicit energy, time, coordinate, spin and basis-function conventions. Spherical orbital degeneracy differs from Cartesian function count, an orbital-energy gap differs from an excitation energy, and a force-displacement energy term is local. Supplied occupations and reference values do not establish a converged electronic state or chemical interpretation.
Calculate a supplied orthogonal cell coordinate fraction.
When to use this tool
Use Molecular Cell Fractional Coordinate Component when you already have coordinate, origin, orthogonalCellLength and need to calculate a supplied orthogonal cell coordinate fraction.
How to use the tool and how it works
- Enter coordinate, origin, orthogonalCellLength. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read fractionalCoordinate. Use the output convention below.
Require orthogonalCellLength>0; return (coordinate-origin)/length without wrapping.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| coordinate | Coordinate | Required. Finite number. |
| origin | Origin | Required. Finite number. |
| orthogonalCellLength | Orthogonal Cell Length | Required. Finite number; strictly above 0. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| fractionalCoordinate | (coordinate-origin)/orthogonalCellLength; no wrapping or triclinic-cell transform. | Required. Finite number. |
{
"input": {
"coordinate": 7,
"origin": 2,
"orthogonalCellLength": 10
},
"output": {
"fractionalCoordinate": 0.5
}
}Limitations and assumptions
- Values outside [0,1] are allowed. This assumes a scalar orthogonal axis and does not invert a triclinic cell, locate an atom or apply periodic boundaries.
- Inputs must satisfy both the field types and the cross-field conditions above. Invalid input causes an error; a successful false flag or documented placeholder is a different result.
- Numeric calculations use binary floating point unless exact decimal-integer arithmetic is explicitly stated. No hidden measurement tolerance or decimal rounding is added; nonfinite or out-of-contract results are rejected. Numeric signed-zero results are exported as zero.
Alternative or Complementary methods
Inspect the full computational method, basis, geometry, reference state and convergence records. Use a complete electronic-structure or dynamics calculation for physical conclusions; local sign, unit and index transformations do not perform that calculation.
References
Similar or alternative tools
- Internal Coordinate Dihedral Period Wrap
Wrap a supplied dihedral to a signed half-open degree interval.
- Plane Wave Cutoff Wavevector Pair
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