ForceBalance API
1.3
Automated optimization of force fields and empirical potentials
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Go to the source code of this file.
Namespaces | |
src.parser | |
forcebalance.parser | |
Input file parser for ForceBalance jobs. | |
Functions | |
def | src.parser.read_mvals (fobj) |
def | src.parser.read_pvals (fobj) |
def | src.parser.read_priors (fobj) |
def | src.parser.read_internals (fobj) |
def | src.parser.printsection (heading, optdict, typedict) |
Print out a section of the input file in a parser-compliant and readable format. More... | |
def | src.parser.parse_inputs (input_file=None) |
Parse through the input file and read all user-supplied options. More... | |
Variables | |
src.parser.logger = getLogger(__name__) | |
dictionary | src.parser.gen_opts_types |
Default general options. More... | |
dictionary | src.parser.tgt_opts_types |
Default fitting target options. More... | |
src.parser.all_opts_names = list(itertools.chain(*[i.keys() for i in gen_opts_types.values()])) + list(itertools.chain(*[i.keys() for i in tgt_opts_types.values()])) | |
list | src.parser.iocc = [] |
Check for uniqueness of option names. More... | |
dictionary | src.parser.gen_opts_defaults = {} |
Default general options - basically a collapsed veresion of gen_opts_types. More... | |
dictionary | src.parser.subdict = {} |
dictionary | src.parser.tgt_opts_defaults = {} |
Default target options - basically a collapsed version of tgt_opts_types. More... | |
dictionary | src.parser.bkwd |
Option maps for maintaining backward compatibility. More... | |
list | src.parser.mainsections = ["SIMULATION","TARGET","OPTIONS","END","NONE"] |
Listing of sections in the input file. More... | |
dictionary | src.parser.ParsTab |
ParsTab that refers to subsection parsers. More... | |