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37 #ifndef GMX_MDTYPES_GROUP_H
38 #define GMX_MDTYPES_GROUP_H
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/utility/basedefinitions.h"
44 #include "gromacs/utility/real.h"
45 #include "gromacs/utility/smalloc.h"
49 //! Temperature at half step
51 //! Temperature at full step
53 //! Kinetic energy at half step
54 tensor ekinh = { { 0 } };
55 //! Kinetic energy at old half step
56 tensor ekinh_old = { { 0 } };
57 //! Kinetic energy at full step
58 tensor ekinf = { { 0 } };
59 //! Berendsen coupling lambda
61 //! Scaling factor for NHC- full step
62 double ekinscalef_nhc = 0;
63 //! Scaling factor for NHC- half step
64 double ekinscaleh_nhc = 0;
65 //! Scaling factor for NHC- velocity
66 double vscale_nhc = 0;
71 //! The acceleration for the cosine profile
73 //! The cos momenta of home particles
75 //! The velocity of the cosine profile
81 //! The number of T-coupling groups
83 //! For size of ekin_work
86 std::vector<t_grp_tcstat> tcstat;
87 //! Allocated locations for *_work members
88 tensor** ekin_work_alloc = nullptr;
89 //! Work arrays for tcstat per thread
90 tensor** ekin_work = nullptr;
91 //! Work location for dekindl per thread
92 real** dekindl_work = nullptr;
93 //! overall kinetic energy
94 tensor ekin = { { 0 } };
95 //! overall 1/2 step kinetic energy
96 tensor ekinh = { { 0 } };
97 //! dEkin/dlambda at half step
99 //! dEkin/dlambda at old half step
100 real dekindl_old = 0;
101 //! Cosine acceleration data
107 #define GID(igid, jgid, gnr) \
108 (((igid) < (jgid)) ? ((igid) * (gnr) + (jgid)) : ((jgid) * (gnr) + (igid)))