This is a bug-fix update:
1. A bug caused the contribution of basic functional groups to surface charge to be incorrectly calculated in earlier releases. This has been fixed.
This update incorporates the following changes:
1. A built-in text editor is added to ProtoFit-GUI. This is particularly advantageous to Windows users who do not have quality text editors installed on their systems, and/or may not be familiar with the use of text editors.
2. Help for the text editor is included under the Help menu.
3. The pHzpc calculator routine will not run during
optimization mode unless the "Use pHzpc to constrain model"
option is selected. In all other cases, a failure of the pHzpc
calulator to converge will result in a warning rather than
This is a minor update incorporating the following changes:
1. The program no longer gives an error message when two consecutive data points have the same pH value. Instead, it gives an error message when three consecutive data points are found.
In a data set with a large number of points, it may be likely that there may be several pairs of consecutive data points with identical pH values. In such a case, it would be an unecessary annoyance for the user to have to eliminate all the redundant data points. However, there cannot be three consecutive data points with the same pH value, otherwise the slope of Fads at the center of the three would be infinite (resulting in an error).
2. In v. 2.0, an error would result in the raw titration
simulation if the pH value at a subsequent data point was
identical to the pH value of the first data point. The code
has been revised so that an error will not occur in this case.