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 (1u << 0u)
  44 /* The box might have changed */
  45 #define GMX_FORCE_DYNAMICBOX (1u << 1u)
  46 /* Do neighbor searching */
  47 #define GMX_FORCE_NS (1u << 2u)
  48 /* Calculate listed energies/forces (e.g. bonds, restraints, 1-4, FEP non-bonded) */
  49 #define GMX_FORCE_LISTED (1u << 4u)
  50 /* Calculate non-bonded energies/forces */
  51 #define GMX_FORCE_NONBONDED (1u << 6u)
  52 /* Calculate forces (not only energies) */
  53 #define GMX_FORCE_FORCES (1u << 7u)
  54 /* Calculate the virial */
  55 #define GMX_FORCE_VIRIAL (1u << 8u)
  56 /* Calculate energies */
  57 #define GMX_FORCE_ENERGY (1u << 9u)
  58 /* Calculate dHdl */
  59 #define GMX_FORCE_DHDL (1u << 10u)
  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