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