v1.1.1 (2016-05-31)
- Signatures for strings in Fortran90 bindings. They have now the proper
C interoperable type
character(kind=c_char, len=1) :: label(lbl_size). For the host this means that surface function labels will have to be declared as character arrays, for example:character :: label(7) = (/'T', 'o', 't', 'M', 'E', 'P', char(0)/)
- More informative error messages for runtime crashes caused by access to surface functions.
- The signatures for the interface functions now accept and/or return
int(c_int) instead ofsize_t(c_size_t). This simplifies interfacing with Fortran hosts.
v1.1.1 (2016-03-10)
- A runtime check to ensure that all atoms have a nonzero radius. API kills program execution if this is the case.
- An API function to retrieve the areas/weights of the cavity finite elements. The values in the returned array are in Bohr^2. Addresses a feature request from @shofener (Issue #13)
- The standalone executable
run_pcmis now tested within the unit tests suite. The tests cover the cases where the cavity is given implicitly, explicitly or by substitution of radii on chosen atoms.
- Boundary integral operators classes learnt to accept a scaling factor for the diagonal elements of the approximate collocation matrices. The change is reflected in the Green's funtion classes and in the input parsing. Addresses a feature request from @shofener (Issue #16)
- GePolCavity learnt to print also the list of spheres used to generate the cavity.
- Different internal handling of conversion factors from Bohr to Angstrom.
- CMake minimum required version is 2.8.10
- Atom, Solvent and Sphere are now PODs. The radii and solvent lists are free functions.
PCMSOLVER_ERRORkills program execution when an error arises but does not use C++ exceptions.include-s are now specified on a per-directory basis (see programmers' manual for a more detailed explanation)- Default types for template paramters
DerivativeTraits,IntegratorPolicyandProfilePolicyare now given for the Green's functions classes. This reduced the verbosity in instatiating these objects significantly.
- The new printer in GePolCavity might not work properly when an explicit list of spheres is provided in the input.
- On Ubuntu 12.10, 32 bit the Intel compiler version 2013.1 produces a faulty
library. It is possibly a bug in the implementation of
iso_c_binding, see Issue #25
- SurfaceFunction as a class is no longer available. We keep track of surface functions at the interface level via a label-vector map.
v1.1.0 (2016-02-07)
- Green's function for diffuse interfaces in spherical symmetry
- CMake minimum required version is 2.8.8 (2016-01-08)
- Documentation is now served here