Kyle Lutz

Support functions which call other user-defined functions

1

It should be possible for custom functions (e.g. those created with `BOOST_COMPUTE_FUNCTION()`) to call other user-defined functions. ##

Add better support for Khronos C++ types

1

Add better support for interoperating between Boost.Compute and the Khronos OpenCL C++ wrapper types. For example, the following should be possible: ``` cl::CommandQueue q1 = ...; boost::compute::command_queue q2 = q1;...

Add .x, .y, .z accessors to vector types

1

Make is possible to access components of vector types (e.g. `float4_`, `int8_`) by names (e.g. `.x`, `.y`). For example, this should be possible: ``` boost::compute::float4_ v; v.x = 1; v.y...

Check multiple values per thread. ##

Implement the `shuffle()` algorithm from the C++11 STL. This should take one of the Boost.Compute random number generators and perform all the computation/shuffling on the GPU. See: http://en.cppreference.com/w/cpp/algorithm/shuffle ##

Currently the inchi plugin in chemkit uses version 1.02 of the IUPAC InChI library. The latest stable version is 1.04 and is available at http://www.iupac.org/inchi/download/.

Add support for reading dcd trajectory files. The dcd format is fairly common and is used by CHARMM.

Add a method to convert from cartesian coordinates (the Coordinates class) to internal coordinates (the InternalCoordinates class).

Currently the PdbFileFormat class in the pdb plugin only supports reading. Support for writing pdb files also needs to be implemented.