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39 #include "gromacs/legacyheaders/types/simple.h"
47 real Th; /* Temperature at half step */
48 real T; /* Temperature at full step */
49 tensor ekinh; /* Kinetic energy at half step */
50 tensor ekinh_old; /* Kinetic energy at old half step */
51 tensor ekinf; /* Kinetic energy at full step */
52 real lambda; /* Berendsen coupling lambda */
53 double ekinscalef_nhc; /* Scaling factor for NHC- full step */
54 double ekinscaleh_nhc; /* Scaling factor for NHC- half step */
55 double vscale_nhc; /* Scaling factor for NHC- velocity */
59 int nat; /* Number of atoms in this group */
60 rvec u; /* Mean velocities of home particles */
61 rvec uold; /* Previous mean velocities of home particles */
62 double mA; /* Mass for topology A */
63 double mB; /* Mass for topology B */
67 real cos_accel; /* The acceleration for the cosine profile */
68 real mvcos; /* The cos momenta of home particles */
69 real vcos; /* The velocity of the cosine profile */
74 int ngtc; /* The number of T-coupling groups */
75 t_grp_tcstat *tcstat; /* T-coupling data */
76 tensor **ekin_work_alloc; /* Allocated locations for *_work members */
77 tensor **ekin_work; /* Work arrays for tcstat per thread */
78 real **dekindl_work; /* Work location for dekindl per thread */
79 int ngacc; /* The number of acceleration groups */
80 t_grp_acc *grpstat; /* Acceleration data */
81 tensor ekin; /* overall kinetic energy */
82 tensor ekinh; /* overall 1/2 step kinetic energy */
83 real dekindl; /* dEkin/dlambda at half step */
84 real dekindl_old; /* dEkin/dlambda at old half step */
85 t_cos_acc cosacc; /* Cosine acceleration data */
88 #define GID(igid, jgid, gnr) ((igid < jgid) ? (igid*gnr+jgid) : (jgid*gnr+igid))