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39 * Declares mdatom data structure.
42 * \ingroup module_mdtypes
44 #ifndef GMX_MDTYPES_MDATOM_H
45 #define GMX_MDTYPES_MDATOM_H
47 #include "gromacs/math/vectypes.h"
48 #include "gromacs/utility/real.h"
50 enum class ParticleType : int;
52 typedef struct t_mdatoms
54 //! Total mass in state A
56 //! Total mass in state B
60 //! Number of atoms in arrays
62 //! Number of elements in arrays
64 //! Number of energy groups
66 //! Do we have multiple center of mass motion removal groups
68 //! Do we have any virtual sites?
70 //! Do we have atoms that are frozen along 1 or 2 (not 3) dimensions?
71 bool havePartiallyFrozenAtoms;
72 //! Number of perturbed atoms
74 //! Number of atoms for which the mass is perturbed
76 //! Number of atoms for which the charge is perturbed
78 //! Number of atoms for which the type is perturbed
80 //! Do we have orientation restraints
82 //! Atomic mass in A state
84 //! Atomic mass in B state
86 //! Atomic mass in present state
88 //! Inverse atomic mass per atom, 0 for vsites and shells
90 //! Inverse atomic mass per atom and dimension, 0 for vsites, shells and frozen dimensions
92 //! Atomic charge in A state
94 //! Atomic charge in B state
96 //! Dispersion constant C6 in A state
98 //! Dispersion constant C6 in A state
100 //! Van der Waals radius sigma in the A state
102 //! Van der Waals radius sigma in the B state
104 //! Van der Waals radius sigma^3 in the A state
106 //! Van der Waals radius sigma^3 in the B state
108 //! Is this atom perturbed
110 //! Type of atom in the A state
112 //! Type of atom in the B state
116 //! Group index for temperature coupling
118 //! Group index for energy matrix
119 unsigned short* cENER;
120 //! Group index for freezing
121 unsigned short* cFREEZE;
122 //! Group index for center of mass motion removal
123 unsigned short* cVCM;
124 //! Group index for user 1
126 //! Group index for user 2
128 //! Group index for orientation restraints
129 unsigned short* cORF;
130 //! Number of atoms on this processor. TODO is this still used?
132 //! The lambda value used to create the contents of the struct