Geometeric Parameters

[arosale4]

After trying to run a loop of a parameter optimization the following error was found, using the following input:
python loop.py -c " -d DIRECTORY -mh FILENAME" -r -d DIRECTOR -jhi FILENMAE" --ptypes ae

'unrecognized MM3* parameter label: {}' .format(param.mm3_label)
AssertionError: unrecognized MM* parameter label: a2

[ericchansen]

Each MM3* parameter has what I call a mm3_label. It is the 1st 2 characters of the line containing the values for a given parameter. In your case, "a2" is the mm3_label. The "a" comes from geometric dependence on when to use that parameter.

datatypes.py contains the MM3 force field class, and it has the methods import_ff and export_ff, which do exactly what their names suggest. The import_ff method worked with these geometry dependent parameters, but export_ff failed to recognize them. I have since updated datatypes.py to let it handle this sort of issue. I also added a short test script to check parameter labels (this is my first of hopefully many tests that will be implemented). Try pulling the iss2 branch, and then running the following code, but replace PATH_TO_MM3 with the right path.

from datatypes import *

PATH_TO_MM3 = "mm3.fld"

if __name__ == '__main__':
    ff = MM3(PATH_TO_MM3)
    ff.import_ff()
    ff.export_ff()

Alternatively, you could just run whatever command you were using before and see if that error goes away.