Description
Wrap a supplied dihedral to a signed half-open degree interval.
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.
Wrap a supplied dihedral to a signed half-open degree interval.
When to use this tool
Use Internal Coordinate Dihedral Period Wrap when you already have dihedralDegrees and need to wrap a supplied dihedral to a signed half-open degree interval.
How to use the tool and how it works
- Enter dihedralDegrees. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read wrappedDegrees. Use the output convention below.
Reduce modulo 360 and shift into [-180,180), mapping +180 to -180.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| dihedralDegrees | Dihedral Degrees | Required. Finite number. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| wrappedDegrees | Representative in [-180,180); +180 and -180 both map to -180. | Required. Finite number. |
{
"input": {
"dihedralDegrees": 370
},
"output": {
"wrappedDegrees": 10
}
}Limitations and assumptions
- No atom positions, torsion, reference orientation, stereochemistry or trajectory unwrapping is computed.
- 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
- Molecular Cell Fractional Coordinate Component
Calculate a supplied orthogonal cell coordinate fraction.
- Molecular Trajectory Frame Time Label
Map a supplied trajectory frame index to an affine time label.