include/types/force_flags.h

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  35
  36 #ifndef _force_flags_h
  37 #define _force_flags_h
  38
  39
  40 #ifdef __cplusplus
  41 extern "C" {
  42 #endif
  43
  44
  45 /* Flags to tell the force calculation routines what (not) to do */
  46
  47 /* The state has changed */
  48 #define GMX_FORCE_STATECHANGED (1<<0)
  49 /* The box might have changed */
  50 #define GMX_FORCE_DYNAMICBOX   (1<<1)
  51 /* Do neighbor searching */
  52 #define GMX_FORCE_NS           (1<<2)
  53 /* Calculate long-range energies/forces */
  54 #define GMX_FORCE_DOLR         (1<<3)
  55 /* Calculate bonded energies/forces */
  56 #define GMX_FORCE_BONDED       (1<<4)
  57 /* Store long-range forces in a separate array */
  58 #define GMX_FORCE_SEPLRF       (1<<5)
  59 /* Calculate non-bonded energies/forces */
  60 #define GMX_FORCE_NONBONDED    (1<<6)
  61 /* Calculate forces (not only energies) */
  62 #define GMX_FORCE_FORCES       (1<<7)
  63 /* Calculate the virial */
  64 #define GMX_FORCE_VIRIAL       (1<<8)
  65 /* Calculate energies */
  66 #define GMX_FORCE_ENERGY       (1<<9)
  67 /* Calculate dHdl */
  68 #define GMX_FORCE_DHDL         (1<<10)
  69 /* Normally one want all energy terms and forces */
  70 #define GMX_FORCE_ALLFORCES    (GMX_FORCE_BONDED | GMX_FORCE_NONBONDED | GMX_FORCE_FORCES)
  71
  72
  73 #ifdef __cplusplus
  74 }
  75 #endif
  76
  77 #endif  /* _force_flags_h */