Description
Map a supplied trajectory frame index to an affine time label.
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.
Map a supplied trajectory frame index to an affine time label.
When to use this tool
Use Molecular Trajectory Frame Time Label when you already have frameIndex, firstFrameIndex, firstFrameTime, timePerFrame, unit and need to map a supplied trajectory frame index to an affine time label.
How to use the tool and how it works
- Enter frameIndex, firstFrameIndex, firstFrameTime, timePerFrame, unit. Use the units and conventions below.
- Run the tool. Correct any format, range, or cross-field input error before interpreting the output.
- Read time, label. Use the output convention below.
Require safe nonnegative frame indices, positive timePerFrame and nonempty unit; time=firstFrameTime+(frameIndex-firstFrameIndex)*timePerFrame.1
| Input field | Meaning and units | Accepted input |
|---|---|---|
| frameIndex | Frame Index | Required. Safe integer; minimum 0. |
| firstFrameIndex | First Frame Index | Required. Safe integer; minimum 0. |
| firstFrameTime | First Frame Time | Required. Finite number. |
| timePerFrame | Time Per Frame | Required. Finite number; strictly above 0. |
| unit | Unit | Required. Text; minimum UTF-16 length 1; maximum UTF-16 length 8192. |
| Output field | Interpretation | Returned shape |
|---|---|---|
| time | firstFrameTime+(frameIndex-firstFrameIndex)*timePerFrame; frames before the reference are permitted. | Required. Finite number. |
| label | Label | Required. Text; maximum UTF-16 length 8192. |
{
"input": {
"frameIndex": 12,
"firstFrameIndex": 0,
"firstFrameTime": 0,
"timePerFrame": 0.5,
"unit": "ps"
},
"output": {
"time": 6,
"label": "frame 12 at 6 ps"
}
}Limitations and assumptions
- Earlier indices yield earlier times. Constant frame spacing is assumed; no trajectory, actual sampling, unit interpretation or event is verified.
- 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.
- Molecular Cell Fractional Coordinate Component
Calculate a supplied orthogonal cell coordinate fraction.