src/gromacs/legacyheaders/inputrec.h

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  35 #ifndef GMX_INPUTREC_H
  36 #define GMX_INPUTREC_H
  37
  38 #include "gromacs/legacyheaders/types/inputrec.h"
  39
  40 #ifdef __cplusplus
  41 extern "C"
  42 {
  43 #endif
  44 #if 0
  45 } /* fixes auto-indentation problems */
  46 #endif
  47
  48
  49
  50 int ir_optimal_nstcalcenergy(const t_inputrec *ir);
  51
  52 int tcouple_min_integration_steps(int etc);
  53
  54 int ir_optimal_nsttcouple(const t_inputrec *ir);
  55
  56 int pcouple_min_integration_steps(int epc);
  57
  58 int ir_optimal_nstpcouple(const t_inputrec *ir);
  59
  60 /* Returns if the Coulomb force or potential is switched to zero */
  61 gmx_bool ir_coulomb_switched(const t_inputrec *ir);
  62
  63 /* Returns if the Coulomb interactions are zero beyond the rcoulomb.
  64  * Note: always returns TRUE for the Verlet cut-off scheme.
  65  */
  66 gmx_bool ir_coulomb_is_zero_at_cutoff(const t_inputrec *ir);
  67
  68 /* As ir_coulomb_is_zero_at_cutoff, but also returns TRUE for user tabulated
  69  * interactions, since these might be zero beyond rcoulomb.
  70  */
  71 gmx_bool ir_coulomb_might_be_zero_at_cutoff(const t_inputrec *ir);
  72
  73 /* Returns if the Van der Waals force or potential is switched to zero */
  74 gmx_bool ir_vdw_switched(const t_inputrec *ir);
  75
  76 /* Returns if the Van der Waals interactions are zero beyond the rvdw.
  77  * Note: always returns TRUE for the Verlet cut-off scheme.
  78  */
  79 gmx_bool ir_vdw_is_zero_at_cutoff(const t_inputrec *ir);
  80
  81 /* As ir_vdw_is_zero_at_cutoff, but also returns TRUE for user tabulated
  82  * interactions, since these might be zero beyond rvdw.
  83  */
  84 gmx_bool ir_vdw_might_be_zero_at_cutoff(const t_inputrec *ir);
  85
  86 /*! \brief Initiate input record structure
  87  *
  88  * Initialiazes all the arrays and pointers to NULL.
  89  *
  90  * \param[in] ir Inputrec must be pre-allocated
  91  */
  92 void init_inputrec(t_inputrec *ir);
  93
  94 /*! \brief Free memory from input record.
  95  *
  96  * All arrays and pointers will be freed.
  97  *
  98  * \param[in] ir The data structure
  99  */
 100 void done_inputrec(t_inputrec *ir);
 101
 102 #ifdef __cplusplus
 103 }
 104 #endif
 105
 106
 107 #endif