include/types/force_flags.h

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  38
  39 #ifndef _force_flags_h
  40 #define _force_flags_h
  41
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47
  48 /* Flags to tell the force calculation routines what (not) to do */
  49
  50 /* The state has changed */
  51 #define GMX_FORCE_STATECHANGED (1<<0)
  52 /* The box might have changed */
  53 #define GMX_FORCE_DYNAMICBOX   (1<<1)
  54 /* Do neighbor searching */
  55 #define GMX_FORCE_NS           (1<<2)
  56 /* Update long-range neighborlists */
  57 #define GMX_FORCE_LRNS         (1<<3)
  58 /* Calculate bonded energies/forces */
  59 #define GMX_FORCE_BONDED       (1<<4)
  60 /* Store long-range forces in a separate array */
  61 #define GMX_FORCE_SEPLRF       (1<<5)
  62 /* Calculate non-bonded energies/forces */
  63 #define GMX_FORCE_NONBONDED    (1<<6)
  64 /* Calculate forces (not only energies) */
  65 #define GMX_FORCE_FORCES       (1<<7)
  66 /* Calculate the virial */
  67 #define GMX_FORCE_VIRIAL       (1<<8)
  68 /* Calculate energies */
  69 #define GMX_FORCE_ENERGY       (1<<9)
  70 /* Calculate dHdl */
  71 #define GMX_FORCE_DHDL         (1<<10)
  72 /* Calculate long-range energies/forces */
  73 #define GMX_FORCE_DO_LR        (1<<11)
  74
  75 /* Normally one want all energy terms and forces */
  76 #define GMX_FORCE_ALLFORCES    (GMX_FORCE_BONDED | GMX_FORCE_NONBONDED | GMX_FORCE_FORCES)
  77
  78
  79 #ifdef __cplusplus
  80 }
  81 #endif
  82
  83 #endif  /* _force_flags_h */