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37 #ifndef GMX_MDTYPES_FCDATA_H
38 #define GMX_MDTYPES_FCDATA_H
40 #include "gromacs/math/vectypes.h"
41 #include "gromacs/topology/idef.h"
42 #include "gromacs/utility/basedefinitions.h"
43 #include "gromacs/utility/real.h"
45 typedef real rvec5[5];
47 /* Distance restraining stuff */
48 typedef struct t_disresdata
50 int dr_weighting; /* Weighting of pairs in one restraint */
51 gmx_bool dr_bMixed; /* Use sqrt of the instantaneous times *
52 * the time averaged violation */
53 real dr_fc; /* Force constant for disres, *
54 * which is multiplied by a (possibly) *
55 * different factor for each restraint */
56 real dr_tau; /* Time constant for disres */
57 real ETerm; /* multiplication factor for time averaging */
58 real ETerm1; /* 1 - ETerm1 */
59 real exp_min_t_tau; /* Factor for slowly switching on the force */
60 int nres; /* The number of distance restraints */
61 int npair; /* The number of distance restraint pairs */
62 int type_min; /* The minimum iparam type index for restraints */
63 real sumviol; /* The sum of violations */
64 real* rt; /* The instantaneous distance (npair) */
65 real* rm3tav; /* The time averaged distance (npair) */
66 real* Rtl_6; /* The instantaneous r^-6 (nres) */
67 real* Rt_6; /* The instantaneous ensemble averaged r^-6 (nres) */
68 real* Rtav_6; /* The time and ensemble averaged r^-6 (nres) */
69 int nsystems; /* The number of systems for ensemble averaging */
71 /* TODO: Implement a proper solution for parallel disre indexing */
72 const t_iatom* forceatomsStart; /* Pointer to the start of the disre forceatoms */
75 /* All coefficients for the matrix equation for the orientation tensor */
78 real rhs[5]; /* The right hand side of the matrix equation */
79 real mat[5][5]; /* The matrix */
82 /* Orientation restraining stuff */
83 typedef struct t_oriresdata
85 real fc; /* Force constant for the restraints */
86 real edt; /* Multiplication factor for time averaging */
87 real edt_1; /* 1 - edt */
88 real exp_min_t_tau; /* Factor for slowly switching on the force */
89 int nr; /* The number of orientation restraints */
90 int nex; /* The number of experiments */
91 int typeMin; /* The minimum iparam type index for restraints */
92 int nref; /* The number of atoms for the fit */
93 real* mref; /* The masses of the reference atoms */
94 rvec* xref; /* The reference coordinates for the fit (nref) */
95 rvec* xtmp; /* Temporary array for fitting (nref) */
96 matrix R; /* Rotation matrix to rotate to the reference coor. */
97 tensor* S; /* Array of order tensors for each experiment (nexp) */
98 rvec5* Dinsl; /* The order matrix D for all restraints (nr x 5) */
99 rvec5* Dins; /* The ensemble averaged D (nr x 5) */
100 rvec5* Dtav; /* The time and ensemble averaged D (nr x 5) */
101 real* oinsl; /* The calculated instantaneous orientations */
102 real* oins; /* The calculated emsemble averaged orientations */
103 real* otav; /* The calculated time and ensemble averaged orient. */
104 real rmsdev; /* The weighted (using kfac) RMS deviation */
105 OriresMatEq* tmpEq; /* An temporary array of matrix + rhs */
106 real* eig; /* Eigenvalues/vectors, for output only (nex x 12) */
108 /* variables for diagonalization with diagonalize_orires_tensors()*/
114 typedef struct bondedtable_t
116 int n; /* n+1 is the number of points */
117 real scale; /* distance between two points */
118 real* data; /* the actual table data, per point there are 4 numbers */
122 * Data struct used in the force calculation routines
123 * for storing the tables for bonded interactions and
124 * for storing information which is needed in following steps
125 * (for instance for time averaging in distance retraints)
126 * or for storing output, since force routines only return the potential.
128 typedef struct t_fcdata
130 bondedtable_t* bondtab;
131 bondedtable_t* angletab;
132 bondedtable_t* dihtab;