python_packaging/sample_restraint/src/cpp/sessionresources.cpp

   1 /*! \file
   2  * \brief Definitions for some useful types and templates for GROMACS restraints.
   3  *
   4  * \todo This should be part of a template library installed with GROMACS.
   5  *
   6  * \author M. Eric Irrgang <ericirrgang@gmail.com>
   7  */
   8
   9 #include "sessionresources.h"
  10
  11 #include <cassert>
  12
  13 #include <memory>
  14
  15 #include "gmxapi/exceptions.h"
  16 #include "gmxapi/md/mdsignals.h"
  17
  18 namespace plugin
  19 {
  20
  21 // Explicit instantiation.
  22 template
  23 class ::plugin::Matrix<double>;
  24
  25 void ResourcesHandle::reduce(const Matrix<double>& send,
  26                              Matrix<double>* receive) const
  27 {
  28     assert(reduce_);
  29     if (*reduce_)
  30     {
  31         (*reduce_)(send,
  32                receive);
  33     }
  34     else
  35     {
  36         throw gmxapi::ProtocolError("'reduce' functor was not initialized before use.");
  37     }
  38 }
  39
  40 void ResourcesHandle::stop()
  41 {
  42     assert(session_);
  43     auto signaller = gmxapi::getMdrunnerSignal(session_,
  44                                                gmxapi::md::signals::STOP);
  45
  46     // Should probably check that the function object has been initialized...
  47     signaller();
  48 }
  49
  50 ResourcesHandle Resources::getHandle() const
  51 {
  52     auto handle = ResourcesHandle();
  53
  54     if (!bool(reduce_))
  55     {
  56         throw gmxapi::ProtocolError("reduce operation functor is not set, which should not happen...");
  57     }
  58     handle.reduce_ = &reduce_;
  59
  60     if (!session_)
  61     {
  62         throw gmxapi::ProtocolError("Resources::getHandle() must not be called before setSession() has been called.");
  63     }
  64     handle.session_ = session_;
  65
  66     return handle;
  67 }
  68
  69 void Resources::setSession(gmxapi::SessionResources* session)
  70 {
  71     if (!session)
  72     {
  73         throw gmxapi::ProtocolError("Resources::setSession received a null SessionResources pointer.");
  74     }
  75     session_ = session;
  76 }
  77
  78 } // end namespace myplugin
  79