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formatted results table
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lmiq committed Jul 14, 2023
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Expand Up @@ -126,7 +126,7 @@ The coordination number of subgroups can also be obtained, as explained in the [
The complete data available is:

| Parameter | Meaning | Type of value | Comment |
|-----------|---------|---------------|---------|
|:----------|:--------|:-------------:|:--------|
| `d` | Vector of distances of the histograms. | `Vector{Float64}` | To be used as the `x` coordinate on plotting any of the data. |
| `md_count` | Non-normalized count of minimum distances at each `d`. | `Vector{Float64}` | This is the number of minimum distances found at each histogram bin, without normalization. Usually this is not interesting to analyze, because it is dependent on the bin size. |
| `md_count_random` | Number of minimum distances found at each histogram bin for the random distribution. | `Vector{Float64}` | This is the normalization required to convert the `md_count` array into the minimum-distance distribution. |
Expand All @@ -142,11 +142,12 @@ The complete data available is:
| `volume` | Volume measures. | `Volume` | Contains the total volume of the simulation, the bulk volume, the volume of the solute domain and the shell volume of each `bin` of the histogram. These are computed by numerical integration from the random distributions. |
| `files` | List of files read. | `Vector{String}` | |
| `weights` | Weights of each file in the final counts. | `Vector{Float64}` | If the trajectories have different lengths or number of frames, the weights are adapted accordingly. |
| | | | |

### Other Result parameters available which are set at Options:

| Parameter | Meaning | Type of value | Comment |
|-----------|---------|---------------|---------|
|:----------|:--------|:-------------:|:--------|
| `nbins` | Number of bins of the histograms. | `Int` | |
| `dbulk` | Distance from solute of bulk solution. | `Float64` | |
| `cutoff` | Maximum distance to be considered for histograms. | `Float64` | |
Expand All @@ -161,6 +162,7 @@ The complete data available is:
| `options` | Calculation options. | `Options` | Carries (some redundant) options set by the user. |
| `lastframe_read` | Last frame read from the trajectory. | `Int` | |
| `n_frames_read` | Number of frames read from the trajectory. | `Int` | Can differ from `lastframe_read` if `stride != 1` |
| | | | |



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