src/gromacs/mdlib/force_flags.h

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  37 #ifndef GMX_MDLIB_FORCE_FLAGS_H
  38 #define GMX_MDLIB_FORCE_FLAGS_H
  39
  40 /* Flags to tell the force calculation routines what (not) to do */
  41
  42 /* The state has changed, always set unless TPI is used. */
  43 #define GMX_FORCE_STATECHANGED (1<<0)
  44 /* The box might have changed */
  45 #define GMX_FORCE_DYNAMICBOX   (1<<1)
  46 /* Do neighbor searching */
  47 #define GMX_FORCE_NS           (1<<2)
  48 /* Calculate listed energies/forces (e.g. bonds, restraints, 1-4, FEP non-bonded) */
  49 #define GMX_FORCE_LISTED       (1<<4)
  50 /* Calculate non-bonded energies/forces */
  51 #define GMX_FORCE_NONBONDED    (1<<6)
  52 /* Calculate forces (not only energies) */
  53 #define GMX_FORCE_FORCES       (1<<7)
  54 /* Calculate the virial */
  55 #define GMX_FORCE_VIRIAL       (1<<8)
  56 /* Calculate energies */
  57 #define GMX_FORCE_ENERGY       (1<<9)
  58 /* Calculate dHdl */
  59 #define GMX_FORCE_DHDL         (1<<10)
  60
  61 /* Normally one want all energy terms and forces */
  62 #define GMX_FORCE_ALLFORCES    (GMX_FORCE_LISTED | GMX_FORCE_NONBONDED | GMX_FORCE_FORCES)
  63
  64 #endif