Next: What's new
Up: MagiC: Software package for
Previous: MagiC: Software package for
- What's new
- Installation and setup
- Using MagiC
- Basic principles of the coarse-graining procedure
- CGTRAJ: Bead Mapping
- rdf.py: Reference Distribution Functions calculation
- MagiC core: Inverse Solver IMC/IB
- MagicTools: Juggle with MagiC's data
- MagicTools procedures reference:
- ReadRDF(ifile)
- ReadPot(ifile, Ucut=1000)
- ReadMagiC(ifile, iters=None, DFType='RDF', PairNamesList=None, mcmfile=None)
- LoadDFs(filename)
- PlotAllDFs(listDFset, hardcopy=False, title='', linetype='', coinciding=False, nolegendintra=False, figsize=(20,14), dpi=80)
- DFset.Plot(AtOnce=False, hardcopy=False, title='', linetype='', nolegendintra=False, figsize=(20,14), dpi=80):
- Deviation(filename,hardcopy=False,returnarrays=False, testpoints=False)
- AnalyzeIMCOuput(filename, DFType='RDF', iters=None, hardcopy=True, mcmfile=None, PairNamesList=None)
- TotalPots(pots, eps, mcmfile=None)
- GetOptEpsilon(pots, eps_old, r1, eps_min=0, eps_max=0, npoints=100, mcmfile=None)
- PotsEpsCorrection(pots, eps_old, eps_new, mcmfile=None)
- PotsPressCorr(pots,U_corr0)
- SaveDFsAsText(DFs)
- DumpDFs(DFs,filename)
- SplitDFset(ifile, ofile, Split=True)
- GromacsTopology(mcmfile, topfile='topol.top')
- PotsExport2Gromacs
- xmol2gro
- gro2xmol(ifilename, ofilename='output.xmol')
- tpr2mmol(tprfile)
- Convert2NewFile_pot(potfile,mcmfile)
- Convert2NewFile_rdf(rdffile, mcmfile)
- DFset - set of Distribution Functions
- DF - Distribution Function
- File formats
Alexander Lyubartsev
2016-05-03