ReadMagiC()

Reads sets of desired functions from MagiC core output file. Main function for reading data from MagiC.Core log-files. It reads sets of functions as specified by DFType-parameter from all files listed in ifile and returns a list of DFset.

Parameters:

ifile

The file or list of files to read.

DFType

Which function to read, five options are available:

• 'RDF': sampled RDFs,
• 'RDFref': reference RDF,
• 'Pot': potential used at the iteration,
• 'PotNew': potential generated after the iteration,
• 'PotCorr': potential correction applied after the iteration

iters

: Which iterations to read. Default None, read all iterations. Ex: “iters=(1,2,3,4)“

test

: If True, read results of the intermediate convergence tests

quiet

: Suppress output, Default False

These parameters are rarely used:

mcmfile

: (optional, autodetected) List of molecular-topology files to read AtomTypes and bond definitions.

PairNamesList

: (optional, autodetected) List of pairs of atomic names to search in output file. It consists of three sublists: non-bonded pair interactions, bonded pair interactions, bending angle (1-3) bond interactions.

Returns: List of DFset objects: [DFset1, DFset2, ...]

Examples:
1. Fully automatic: Read RDFs for all pairs and bonds and from all iterations. Autodetect mcmfiles.
RDFs = MT.ReadMagiC(['01.magic.out', '02.magic.out'], DFType='RDF', quiet=True)
2. Reading potentials on iteration 1,2,3,
Pot=MT.ReadMagiC('03.magic.out', iters=(1,2,3), DFType='Pot', PairNamesList=[['N-N','N-P'], ['N-P','P-C1'], ['N-C1-P']])
3. Reading corrections to the potentials applied on the iteration 5, and specify the mcmfile
PotCorr=MT.ReadMagiC('03.magic.out', iters=(5), DFType='PotCorr',
mcmfile='dmpc_NM.CG.mcm')