ModifierOSites (Module)
Calculate the bonding type and total bonding to oxygen in reference to a network former.
Overview
The ModifierOSites module calculates how a modifier is bonding into a network. The frequency of bonding to bridging, non-bridging and free oxygen sites, in reference to a network former, is calculated. The total bonds to oxygen as well as the bond lengths to oxygen are also calculated.
Representation of the information the ModifierOSites module gives.
Options
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Configuration |
Configuration |
– | Required Specifies the configuration on which to operate. |
Sites
| Keyword | Arguments | Default | Description |
|---|---|---|---|
BondingOxygen |
BondingOxygen ... |
– | Set the site(s) ‘BO’ which are to represent the bonding oxygen. |
NetworkFormer |
NetworkFormer ... |
– | Set the site(s) ‘NF’ for which the distribution around the origin sites ‘SiteA’ should be calculated. |
SiteA |
SiteA ... |
– | Set the modifier site(s) for which the distribution of oxygens should be calculated. |
Ranges
| Keyword | Arguments | Default | Description |
|---|---|---|---|
DistanceRange |
doubledoubledouble |
0.02.50.05 |
Range (min, max) of network former - oxygen distance binning. |
ModifierDistanceRange |
doubledoubledouble |
0.02.00.05 |
Range (min, max) of modifier - oxygen distance binning. |
Export
| Keyword | Arguments | Default | Description |
|---|---|---|---|
ExportModifierData |
Data1DFileAndFormat |
– | File format and file name under which to save calculated modifier to oxygen data. |
ExportOxygenTypes |
Data1DFileAndFormat |
– | File format and file name under which to save calculated total oxygens to modifier atoms. |
ExportFOLength |
Data1DFileAndFormat |
– | File format and file name under which to save calculated free oxygens to modifier atom, bond length. |
ExportNBOLength |
Data1DFileAndFormat |
– | File format and file name under which to save calculated non-bridging oxygens to modifier atom, bond length. |
ExportBOLength |
Data1DFileAndFormat |
– | File format and file name under which to save calculated bridging oxygens to modifier atom, bond length. |
ExportOtherOLength |
Data1DFileAndFormat |
– | File format and file name under which to save calculated other oxygens to modifier atom, bond length. |