src/gromacs/mdrun/membedholder.cpp

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  35 /*! \internal
  36  * \brief Encapsulates membed methods
  37  *
  38  * \author Joe Jordan <ejjordan@kth.se>
  39  * \ingroup module_mdrun
  40  */
  41 #include "gmxpre.h"
  42
  43 #include "membedholder.h"
  44
  45 #include "gromacs/commandline/filenm.h"
  46 #include "gromacs/mdlib/membed.h"
  47 #include "gromacs/mdtypes/commrec.h"
  48 #include "gromacs/mdtypes/state.h"
  49 #include "gromacs/topology/topology.h"
  50 #include "gromacs/utility/real.h"
  51
  52 namespace gmx
  53 {
  54
  55 MembedHolder::MembedHolder(int nfile, const t_filenm fnm[]) :
  56     doMembed_(opt2bSet("-membed", nfile, fnm))
  57 {
  58 }
  59
  60 MembedHolder::~MembedHolder()
  61 {
  62     if (doMembed_)
  63     {
  64         free_membed(membed_);
  65     }
  66 }
  67
  68 void MembedHolder::initializeMembed(FILE*          fplog,
  69                                     int            nfile,
  70                                     const t_filenm fnm[],
  71                                     gmx_mtop_t*    mtop,
  72                                     t_inputrec*    inputrec,
  73                                     t_state*       state,
  74                                     t_commrec*     cr,
  75                                     real*          cpt)
  76 {
  77     if (doMembed_)
  78     {
  79         if (MASTER(cr))
  80         {
  81             fprintf(stderr, "Initializing membed");
  82         }
  83         /* Note that membed cannot work in parallel because mtop is
  84          * changed here. Fix this if we ever want to make it run with
  85          * multiple ranks. */
  86         membed_ = init_membed(fplog, nfile, fnm, mtop, inputrec, state, cr, cpt);
  87     }
  88 }
  89
  90 gmx_membed_t* MembedHolder::membed()
  91 {
  92     return membed_;
  93 }
  94
  95 MembedHolder::MembedHolder(MembedHolder&& holder) noexcept
  96 {
  97     doMembed_        = holder.doMembed_;
  98     membed_          = holder.membed_;
  99     holder.membed_   = nullptr;
 100     holder.doMembed_ = false;
 101 }
 102
 103 MembedHolder& MembedHolder::operator=(MembedHolder&& holder) noexcept
 104 {
 105     if (&holder != this)
 106     {
 107         doMembed_        = holder.doMembed_;
 108         membed_          = holder.membed_;
 109         holder.membed_   = nullptr;
 110         holder.doMembed_ = false;
 111     }
 112     return *this;
 113 }
 114
 115 } // namespace gmx