src/gromacs/topology/forcefieldparameters.h

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  37 #ifndef GMX_TOPOLOGY_FORCEFIELDPARAMETERS_H
  38 #define GMX_TOPOLOGY_FORCEFIELDPARAMETERS_H
  39
  40 #include <cstdio>
  41
  42 #include <vector>
  43
  44 #include "gromacs/topology/idef.h"
  45 #include "gromacs/utility/basedefinitions.h"
  46 #include "gromacs/utility/gmxassert.h"
  47 #include "gromacs/utility/real.h"
  48
  49 /*! \brief Struct that holds all force field parameters for the simulated system */
  50 struct gmx_ffparams_t
  51 {
  52     /*! \brief Returns the number of function types, which matches the number of elements in iparams */
  53     int numTypes() const
  54     {
  55         GMX_ASSERT(iparams.size() == functype.size(), "Parameters and function types go together");
  56
  57         return gmx::ssize(functype);
  58     }
  59
  60     /* TODO: Consider merging functype and iparams, either by storing
  61      *       the functype in t_iparams or by putting both in a single class.
  62      */
  63     int                     atnr = 0;    /**< The number of non-bonded atom types */
  64     std::vector<t_functype> functype;    /**< The function type per type */
  65     std::vector<t_iparams>  iparams;     /**< Force field parameters per type */
  66     double                  reppow  = 0; /**< The repulsion power for VdW: C12*r^-reppow   */
  67     real                    fudgeQQ = 0; /**< The scaling factor for Coulomb 1-4: f*q1*q2  */
  68     gmx_cmap_t              cmap_grid;   /**< The dihedral correction maps                 */
  69 };
  70
  71 void pr_ffparams(FILE *fp, int indent, const char *title,
  72                  const gmx_ffparams_t *ffparams, gmx_bool bShowNumbers);
  73
  74 #endif