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38 #ifndef GMX_GMXPREPROCESS_GROMPP_IMPL_H
39 #define GMX_GMXPREPROCESS_GROMPP_IMPL_H
41 #include "gromacs/topology/atoms.h"
42 #include "gromacs/topology/block.h"
43 #include "gromacs/topology/idef.h"
44 #include "gromacs/utility/basedefinitions.h"
45 #include "gromacs/utility/real.h"
53 bool bSet; /* Has this combination been set */
54 real c[4]; /* The non-bonded parameters */
56 /* The t_nbparam struct is used to temporary store the explicit
57 * non-bonded parameter combinations, which will be copied to t_params.
61 int a[MAXATOMLIST]; /* The atom list (eg. bonds: particle */
62 /* i = a[0] (ai), j = a[1] (aj)) */
63 real c[MAXFORCEPARAM]; /* Force parameters (eg. b0 = c[0]) */
64 char s[MAXSLEN]; /* A string (instead of parameters), *
65 * read from the .rtp file in pdb2gmx */
66 const int &ai() const { return a[0]; }
67 int &ai() { return a[0]; }
68 const int &aj() const { return a[1]; }
69 int &aj() { return a[1]; }
70 const int &ak() const { return a[2]; }
71 int &ak() { return a[2]; }
72 const int &al() const { return a[3]; }
73 int &al() { return a[3]; }
74 const int &am() const { return a[4]; }
75 int &am() { return a[4]; }
77 real &c0() { return c[0]; }
78 real &c1() { return c[1]; }
79 real &c2() { return c[2]; }
82 typedef struct { // NOLINT (clang-analyzer-optin.performance.Padding)
83 int nr; /* The number of bonds in this record */
84 int maxnr; /* The amount of elements in the array */
85 t_param *param; /* Array of parameters (dim: nr or nr*nr) */
87 /* CMAP tmp data, there are probably better places for this */
88 int grid_spacing; /* Cmap grid spacing */
89 int nc; /* Number of cmap angles */
91 real *cmap; /* Temporary storage of the raw cmap grid data */
92 int ncmap; /* Number of allocated elements in cmap grid*/
94 int *cmap_types; /* Store the five atomtypes followed by a number that identifies the type */
95 int nct; /* Number of allocated elements in cmap_types */
100 int nr; /* The number of exclusions */
101 int *e; /* The excluded atoms */
106 int nrexcl; /* Number of exclusions per atom */
107 bool excl_set; /* Have exclusions been generated? */
108 bool bProcessed; /* Has the mol been processed */
109 t_atoms atoms; /* Atoms */
110 t_block cgs; /* Charge groups */
111 t_block mols; /* Molecules */
112 t_blocka excls; /* Exclusions */
113 t_params plist[F_NRE]; /* Parameters in old style */
121 bool is_int(double x);
122 /* Returns TRUE when x is integer */