ncrystal-python 3.9.81__py3-none-any.whl

NCrystal/_cli_mcstasunion.py

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+
+################################################################################
+##                                                                            ##
+##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
+##                                                                            ##
+##  Copyright 2015-2024 NCrystal developers                                   ##
+##                                                                            ##
+##  Licensed under the Apache License, Version 2.0 (the "License");           ##
+##  you may not use this file except in compliance with the License.          ##
+##  You may obtain a copy of the License at                                   ##
+##                                                                            ##
+##      http://www.apache.org/licenses/LICENSE-2.0                            ##
+##                                                                            ##
+##  Unless required by applicable law or agreed to in writing, software       ##
+##  distributed under the License is distributed on an "AS IS" BASIS,         ##
+##  WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.  ##
+##  See the License for the specific language governing permissions and       ##
+##  limitations under the License.                                            ##
+##                                                                            ##
+################################################################################
+
+from ._cliimpl import ( create_ArgumentParser,
+                        cli_entry_point,
+                        print )
+
+def parseArgs( progname, args, return_parser=False ):
+
+    descr="""Output McStas-Union code in McStas instrument (.instr) format to
+    define material with NAME based on specified NCrystal CFGSTR.  Providing the
+    --split option will split NCrystal processes into physics types at the
+    McStas-Union level, rather than internally in NCrystal."""
+
+    parser = create_ArgumentParser(prog = progname,
+                                   description=descr)
+    parser.add_argument('union_mat_name', metavar='NAME', type=str,
+                        help="Resulting NAME of McStas-Union material.")
+    parser.add_argument('cfgstr', metavar='CFGSTR', type=str,
+                        help="NCrystal cfg-string of the material.")
+    parser.add_argument('--split','-s',action='store_true',
+                        help=("Splits NCrystal processes"
+                              "into physics types at the McStas-Union level,"
+                              "rather than internally in NCrystal."))
+    parser.add_argument("--output",'-o',default='',type=str,
+                        help=("Output file name (defaults to stdout)."))
+    parser.add_argument('--force','-f',action='store_true',
+                        help=("Override output file if it already exists."))
+    if return_parser:
+        return parser
+    args = parser.parse_args(args)
+    return args
+
+def create_argparser_for_sphinx( progname ):
+    return parseArgs(progname,[],return_parser=True)
+
+@cli_entry_point
+def main( progname, args ):
+    args = parseArgs( progname, args )
+    from .mcstasutils import cfgstr_2_union_instrument_code
+
+    code = cfgstr_2_union_instrument_code( cfgstr = args.cfgstr,
+                                           name = args.union_mat_name,
+                                           split_by_physics = args.split )
+    if not args.output or args.output=='stdout':
+        print( code )
+    else:
+        import pathlib
+        p = pathlib.Path( args.output )
+        if p.is_file() and not args.force:
+            raise SystemExit(f'File already exists (use --force to overwrite): {p}')
+        if not p.parent.is_dir():
+            raise SystemExit(f'Output directory does not exist: {p.parent}')
+        from ._common import write_text
+        write_text(p,code)
+        print(f"Wrote: {p}")

NCrystal/_cli_ncmat2cpp.py

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+
+################################################################################
+##                                                                            ##
+##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
+##                                                                            ##
+##  Copyright 2015-2024 NCrystal developers                                   ##
+##                                                                            ##
+##  Licensed under the Apache License, Version 2.0 (the "License");           ##
+##  you may not use this file except in compliance with the License.          ##
+##  You may obtain a copy of the License at                                   ##
+##                                                                            ##
+##      http://www.apache.org/licenses/LICENSE-2.0                            ##
+##                                                                            ##
+##  Unless required by applicable law or agreed to in writing, software       ##
+##  distributed under the License is distributed on an "AS IS" BASIS,         ##
+##  WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.  ##
+##  See the License for the specific language governing permissions and       ##
+##  limitations under the License.                                            ##
+##                                                                            ##
+################################################################################
+
+from ._cliimpl import cli_entry_point
+
+def create_argparser_for_sphinx( progname ):
+    from ._ncmat2cpp_impl import parseArgs
+    return parseArgs(progname,[],return_parser=True)
+
+@cli_entry_point
+def main( progname, arglist ):
+    from ._ncmat2cpp_impl import main as main_impl
+    main_impl( progname, arglist )

NCrystal/_cli_ncmat2hkl.py

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+
+################################################################################
+##                                                                            ##
+##  This file is part of NCrystal (see https://mctools.github.io/ncrystal/)   ##
+##                                                                            ##
+##  Copyright 2015-2024 NCrystal developers                                   ##
+##                                                                            ##
+##  Licensed under the Apache License, Version 2.0 (the "License");           ##
+##  you may not use this file except in compliance with the License.          ##
+##  You may obtain a copy of the License at                                   ##
+##                                                                            ##
+##      http://www.apache.org/licenses/LICENSE-2.0                            ##
+##                                                                            ##
+##  Unless required by applicable law or agreed to in writing, software       ##
+##  distributed under the License is distributed on an "AS IS" BASIS,         ##
+##  WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.  ##
+##  See the License for the specific language governing permissions and       ##
+##  limitations under the License.                                            ##
+##                                                                            ##
+################################################################################
+
+from ._cliimpl import ( create_ArgumentParser,
+                        cli_entry_point,
+                        print, warn )
+
+def parseArgs( progname, arglist, return_parser=False ):
+
+    progname_tool='nctool'
+    descr=f"""
+
+Script which can be used to create input files with reflections for McStas
+crystalline sample components like PowderN and Single_crystal, based on NCrystal
+cfg-strings (usually referring to NCMAT files with crystalline single-phase
+materials).
+
+Example invocations:
+
+          $> {progname} "Y2SiO5_sg15_YSO.ncmat" --format=laz -o YSO.laz
+          $> {progname} "Y2SiO5_sg15_YSO.ncmat" --format=lau -o YSO.lau
+
+     It might be useful to set certain parameters in the cfg-string in addition
+     to the input file name. For more information about available parameters,
+     refer to https://github.com/mctools/ncrystal/wiki/CfgRefDoc, or run the
+     cmd:
+
+          $> {progname_tool} --doc
+
+     For instance, to change the material temperature from room temperature, and
+     to leave out reflections at dspacing<0.5Aa, run:
+
+          $> {progname} "Y2SiO5_sg15_YSO.ncmat;dcutoff=0.5;temp=200K" --format=laz -o YSO_200K_largedsp.laz
+          $> {progname} "Y2SiO5_sg15_YSO.ncmat;dcutoff=0.5;temp=200K" --format=lau -o YSO_200K_largedsp.lau
+
+     To browse materials which are available in default NCrystal installations,
+     refer to https://github.com/mctools/ncrystal/wiki/Data-library. To list
+     actually available files in your installation, run:
+
+          $> {progname_tool} --browse
+
+"""
+    from argparse import RawTextHelpFormatter
+    import textwrap
+    parser = create_ArgumentParser(prog = progname,
+                                   description=descr,
+                                   formatter_class=RawTextHelpFormatter)
+    helpw = 60
+    def wrap(t):
+        return textwrap.fill(t,width=helpw)
+
+    parser.add_argument('CFGSTR', type=str,
+                        help=wrap("NCrystal cfg-string representing the material"
+                              " to load. For the purposes of the present"
+                              " script, it might be particularly relevant to"
+                              " set the temp and dcutoff parameters"))
+    parser.add_argument('--format','-f',default=None,choices=('laz','lau'),
+                        help=wrap('What types of output files to produce. Choices'
+                              ' are "lau" for .lau files for McStas'
+                              ' PowderN or "laz" for .laz files for'
+                              ' McStas Single_crystal.'))
+    parser.add_argument('--output','-o',type=str,default=None,
+                        help="Name of output file (default: stdout)")
+    parser.add_argument('--quiet','-q',default=False,action='store_true',
+                        help=wrap('Silence non-error output'
+                              ' (automatic if --output=stdout).'))
+
+    if return_parser:
+        return parser
+
+    _warned_outfile = False
+    for i in range(len(arglist)):
+        if arglist[i].startswith('--outfile'):
+            arglist[i] = '--output' + arglist[i][len('--outfile'):]
+            if not _warned_outfile:
+                _warned_outfile = True
+                warn('The --outfile option has been renamed to --output')
+
+
+    args=parser.parse_args( arglist )
+
+    if not args.format:
+        parser.error('Please specify output type with --format,'
+                     ' either --format=laz or --format=lau (run'
+                     ' with --help for details)')
+
+    #TODO: We could use a common function for the following logic (including the
+    #stdout logic). Perhaps we should simply have a special "type" for the
+    #argparse option? Also, in general --quiet and --force are connected to
+    #--output.
+
+    if args.output is not None and args.output!='stdout':
+        import pathlib
+        of = pathlib.Path(args.output)
+        if of.is_dir():
+            parser.error(f'Output destination is directory: {of}')
+        if of.exists():
+            parser.error(f'Output destination already exists: {of}')
+        ofr = of.resolve().absolute()
+        if not ofr.parent.exists() or not ofr.parent.is_dir():
+            parser.error('Output destination is in non-existing'
+                         f' directory: {ofr.parent}')
+        args.output = ofr
+    else:
+        args.output = 'stdout'
+    return args
+
+def create_argparser_for_sphinx( progname ):
+    return parseArgs(progname,[],return_parser=True)
+
+
+@cli_entry_point
+def main( progname, arglist ):
+
+    #parse hidden option (needed for unit tests):
+    override_prec = None
+    override_opt = '--override-prec='
+    hidden_args, standard_args = [], []
+    for a in arglist:
+        (hidden_args
+         if a.startswith(override_opt)
+         else standard_args).append( a )
+    arglist = standard_args
+    if hidden_args:
+        override_prec = int(hidden_args[-1][len(override_opt):])
+
+    args = parseArgs( progname, arglist )
+    do_quiet = ( args.quiet or args.output == 'stdout' )
+
+    def invoke():
+        _main_impl(args,do_quiet,override_prec)
+
+    if do_quiet:
+        from ._common import modify_ncrystal_print_fct_ctxmgr
+        with modify_ncrystal_print_fct_ctxmgr('block'):
+            invoke()
+    else:
+        invoke()
+
+def _main_impl( args, do_quiet, override_prec ):
+
+    from . import mcstasutils
+    full_info = True
+    kwargs = dict(cfgstr = args.CFGSTR,
+                  tgtformat = args.format,
+                  verbose = full_info)
+    if override_prec:
+        kwargs['fp_format'] = f'%.{override_prec}g'
+
+    content_iter = mcstasutils.cfgstr_2_hkl( **kwargs )
+    #TODO: common helper function?
+    if args.output is None or args.output == 'stdout':
+        import sys
+        for line in content_iter:
+            sys.stdout.write(line + '\n')
+    else:
+        from ._common import write_text
+        write_text( args.output,
+                    ( '\n'.join( content_iter ) + '\n' ) )
+        if not do_quiet:
+            import pathlib
+            print(f"Wrote {pathlib.Path(args.output).name}")