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An implementation of the fluctuating charge (FQ) molecular mechanics (MM) model.
A new API initialization function pcmsolver_new_read_host. This allows
creating an uninitializedpcmsolver_context_t object: the initialization is
deferred to a later point and orchestrated by the host program. The input
options are then set via the other API functions:
pcmsolver_set_bool_option
pcmsolver_set_int_option
pcmsolver_set_double_option
pcmsolver_set_string_option
A call to pcmsolver_refresh will trigger initialization of all internal
objects managed through pcmsolver_context_t. Use this function when you want
to manage input parsing on the host side, rather than use a dedicated input file
for PCMSolver.
A pcmsolver_fill_pcminput function in the Fortran interface. This function
simplifies the creation of the PCMInput object from Fortran.
A PCMSOLVER_WARNING macro to emit warning to users.
Changed
Use GitHub Actions instead of Travis for continuous integration.
Remove integration with Danger in CI.
A C++11-compliant compilers is required to compile the library.
The Fortran interface has been refactored to hide the transformation of
strings from Fortran to C from the host program.
The check on the symmetric positive definiteness of the S matrix triggers a
warning, not an error.
We switched back to using LU decomposition for CPCM.
For IEF, we switched to LU decomposition, instead of partially pivoted LU.
UFF radii are scaled by 1.1 by default.
Fixed
The printout of sphere centers and radii always uses Angstrom.