src/gromacs/topology/forcefieldparameters.h

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