include/topsort.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
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   7  * directory and at http://www.gromacs.org.
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  35 #ifndef _topsort_h
  36 #define _topsort_h
  37
  38 #include "visibility.h"
  39 #include "typedefs.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45
  46 /* Returns if the are bonded interactions for free energy calculations */
  47 GMX_LIBGMX_EXPORT
  48 gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop);
  49
  50 /* Sort all the bonded ilists in idef to have the perturbed ones at the end
  51  * and set nr_nr_nonperturbed in ilist.
  52  */
  53 GMX_LIBGMX_EXPORT
  54 void gmx_sort_ilist_fe(t_idef *idef, const real *qA, const real *qB);
  55
  56 #ifdef __cplusplus
  57 }
  58 #endif
  59
  60 #endif