In previous versions, the usage of a single scalar Debye-Waller factor (DWF) for each unit cell was implemented to calculate the samples XRD. This was done even when using an N-temperature model. In the current version the Debye-Waller factor needs to have the same number of entries as subsystems are involved, namely N.
To guarantee a downward compatibility a conversion from a scalar DWF to the required N-cell-array of function handles has bee implemented in unitCell.m
In previous versions, the usage of a single scalar Debye-Waller factor (DWF) for each unit cell was implemented to calculate the samples XRD. This was done even when using an N-temperature model. In the current version the Debye-Waller factor needs to have the same number of entries as subsystems are involved, namely N.
To guarantee a downward compatibility a conversion from a scalar DWF to the required N-cell-array of function handles has bee implemented in unitCell.m