schrodinger.application.jaguar.make_headers module

class schrodinger.application.jaguar.make_headers.HeaderWriter(keywords, application, templates)

Class to write a file structured as a header with sections for integer, real and string, etc keywords followed by a footer.

write_header_file(mode, file)

Loop over keyword types and names and generate header file

class schrodinger.application.jaguar.make_headers.JaguarTemplates

Class containing text block templates for Jaguar auto-generated C-style header files.

get_default_template()

get_keyword_template()

class schrodinger.application.jaguar.make_headers.MopacTemplates

Class containing text block templates for MOPAC auto-generated C-style header files.

get_default_template()

get_keyword_template()

schrodinger.application.jaguar.make_headers.main(args)

Auto-generate header files from an XML file.

schrodinger.application.jaguar.make_headers.parse_args(args)

Parse cmdline arguments

schrodinger.application.jaguar.make_headers.setup(application, parsed_args)

Create file paths for the headers files to be generated. Initialize text blocks (templates) to use when generating the headers. Validate the input XML files against a DTD specification.

schrodinger.application.jaguar.make_headers.write_header_files(hw, keyword_path, default_path, verbose)

Write header files