ReadMagiC(ifile, iters=None, DFType='RDF', PairNamesList=None, mcmfile=None)

Parse the file ifile* produced by MagiC software and return a list of DFset (few sets of distribution functions: RDF/potential etc.): DFs[iteration][pair]

Optional parameters:

DFType

- defines what shall be extracted from the file: 'RDF' - distribution functions sampled in MC calculations (one set for each iteration); 'RDFref' - reference RDFs(ADFs); 'Pot' - Potentials used for MC sampling in the iterations; 'PotNew' - resulting potentials generated in the iteration; 'PotCorr' - Potential correction applied in the iteration.

iters

- tuple/list of iterations to extract from the file. If nothing mentioned all iterations will be extracted. Example: iters=(1,2,3) or iters=(1)

mcmfile

- list of the mcm files (or a single file) used in the inverse MC calculation. If not provided, it will be serached for automatically.

PairNamesList

- List of pairs of atomic names to search in the output file. It consists of three sublists: first of them refer to non-bonded pair interactions, the second refers to bonded pair interactions, and the third one refers to bending angle (1-3) bond interactions. If no list provided, it will be generated automatically from the specified mcmfiles.

Examples:
1. Fully automatic: Read RDFs for all pairs and bonds and from all iterations. Autodetect mcmfiles.
RDFs=MagicTools.ReadMagiC('03.magic.out')
2. Reading potentials on iteration 1,2,3,
Pot=MagicTools.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=MagicTools.ReadMagiC('03.magic.out', iters=(5), DFType='PotCorr',
mcmfile='dmpc_NM.CG.mcm')