rlabduke / reduce

Reduce - tool for adding and correcting hydrogens in PDB files
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Merge library #18

Closed russell-taylor closed 3 years ago

russell-taylor commented 3 years ago

This splits reduce.cpp into main.cpp and reduce.cpp, putting the functions that operate on PDB files into a library along with the other source files. This is a start towards making it possible to call the functions from Python.

The only behavior changes are slight re-ordering of output and consistent behavior in terms of models for all forms of input (file name, reading from stdin, reading from string on the command line).

This has passed the ~200 regression tests with standard command-line arguments and with -TRIM.