Program element numbers correct?

[tobigithub]

Hi,
tried to input Angiotensin C50H72N13O15P
Composition C:38-95 H:0-210 N:0-32 O:0-64 P:0-12 S:0-12
The input file input-angiotensin.dat

1124.5016
1125.5016
1126.5016

Angiotensin-Example

Z:\ChoFIT>chofit3_min.exe input-angiotensin.dat  output-angiotensin 100 1400 32 32 32 0


Program: CHOFIT3_MIN 20150315 Test Version
InFile : Z:\ChoFIT\input-angiotensin.dat
OutFile: Z:\ChoFIT\output-angiotensin.fit
Low MW :    100  High MW :   1400
Low C  :      1  High C  :      1
Low H  :      2  High H  :      2
Low O  :      0  High O  :      0
Low N  :      0  High N  :     24
Low S  :      0  High S  :      8
Low P  :      0  High P  :      4
Low Na :      0  High Na :      0
Low 13C:      0  High 13C:      0
Processing ID      2
Writing the output file...
Press ENTER to close the program...

Now the "high MW" numbers seem incorrect, but I am not sure how to set them.
Also the ouput file did not contain any formula that contained the correct solution of
C50H72N13O15P.

Where can I set the mass accuracy? Maybe that will solve it.
Maybe some more examples would help too, where do I set the limits for CHO etc.
Thanks
Tobias

[ngreen-gt]

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.

[tobigithub]

Thanks.
Tobias