Description
Compare a supplied bond length with a nonnegative target.
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.
Compare a supplied bond length with a nonnegative target.
When to use this tool
Use Molecular Bond Length Residual when you already have observedLength, targetLength and need to compare a supplied bond length with a nonnegative target.
How to use the tool and how it works
- Enter observedLength, targetLength. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read residual, squaredResidual. Use the output convention below.
Require both lengths>=0; return observed-target and its square.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| observedLength | Observed Length | Required. Finite number; minimum 0. |
| targetLength | Target Length | Required. Finite number; minimum 0. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| residual | Residual | Required. Finite number. |
| squaredResidual | Squared Residual | Required. Finite number. |
{
"input": {
"observedLength": 1.5,
"targetLength": 1.4
},
"output": {
"residual": 0.10000000000000009,
"squaredResidual": 0.010000000000000018
}
}Limitations and assumptions
- Units and atom pairs must match. No geometry, bond, force constant, restraint energy or actual structure is inferred.
- 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.