Program element numbers correct? about lmm-formula-calculator HOT 2 OPEN

Hi,

You are right about mass accuracy, it is set to a default of 0.4 ppm, which is likely below the error. I've uploaded the modified HR2 code, so have a look.

There is a more functional chofit code, but I'd need to get permission to add to a public repository, and the added features are slightly more geared towards the problem of multiple formulae. It may still see light some day. The modified hr2 code, I did the work on and so I'm comfortable putting it on github.

There is a built in example (exe, input files, batch script). It does nothing but run the programs and calculate the elapsed times. Either way, both the source codes and a couple sample input files are there.

There are a couple bugs:

1. I disabled the charge handling (at line 482). This might not be a bug at all, but I haven't re-enabled it or tested. Without fixing it, the input masses are limited to neutral masses.
2. Si is missing (in a couple of my sums). So adding it as an element will cause errors. This is a simple fix, and one I just noticed.

I'm not sure if other issues of the chofit program apply to the modified hr2 program. About the limits for CHO in the lmm-based programs, they are no longer needed to set the loop ranges, however, they could be implemented (when the formula is checked) to filter the result to a certain range.

from lmm-formula-calculator.

Thanks.
Tobias

from lmm-formula-calculator.