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45 typedef real rvec5[5];
47 /* Distance restraining stuff */
49 int dr_weighting; /* Weighting of pairs in one restraint */
50 gmx_bool dr_bMixed; /* Use sqrt of the instantaneous times *
51 * the time averaged violation */
52 real dr_fc; /* Force constant for disres, *
53 * which is multiplied by a (possibly) *
54 * different factor for each restraint */
55 real dr_tau; /* Time constant for disres */
56 real ETerm; /* multiplication factor for time averaging */
57 real ETerm1; /* 1 - ETerm1 */
58 real exp_min_t_tau; /* Factor for slowly switching on the force */
59 int nres; /* The number of distance restraints */
60 int npair; /* The number of distance restraint pairs */
61 real sumviol; /* The sum of violations */
62 real *rt; /* The calculated instantaneous distance (npr) */
63 real *rm3tav; /* The calculated time averaged distance (npr) */
64 real *Rtl_6; /* The calculated instantaneous r^-6 (nr) */
65 real *Rt_6; /* The calculated inst. ens. averaged r^-6 (nr) */
66 real *Rtav_6; /* The calculated time and ens. averaged r^-6 (nr) */
67 int nsystems; /* The number of systems for ensemble averaging */
71 /* Orientation restraining stuff */
73 real fc; /* Force constant for the restraints */
74 real edt; /* Multiplication factor for time averaging */
75 real edt_1; /* 1 - edt */
76 real exp_min_t_tau; /* Factor for slowly switching on the force */
77 int nr; /* The number of orientation restraints */
78 int nex; /* The number of experiments */
79 int nref; /* The number of atoms for the fit */
80 real *mref; /* The masses of the reference atoms */
81 rvec *xref; /* The reference coordinates for the fit (nref) */
82 rvec *xtmp; /* Temporary array for fitting (nref) */
83 matrix R; /* Rotation matrix to rotate to the reference coor. */
84 tensor *S; /* Array of order tensors for each experiment (nexp) */
85 rvec5 *Dinsl; /* The order matrix D for all restraints (nr x 5) */
86 rvec5 *Dins; /* The ensemble averaged D (nr x 5) */
87 rvec5 *Dtav; /* The time and ensemble averaged D (nr x 5) */
88 real *oinsl; /* The calculated instantaneous orientations */
89 real *oins; /* The calculated emsemble averaged orientations */
90 real *otav; /* The calculated time and ensemble averaged orient. */
91 real rmsdev; /* The weighted (using kfac) RMS deviation */
92 rvec5 *tmp; /* An array of temporary 5-vectors (nex); */
93 real ***TMP; /* An array of temporary 5x5 matrices (nex); */
94 real *eig; /* Eigenvalues/vectors, for output only (nex x 12) */
96 /* variables for diagonalization with diagonalize_orires_tensors()*/
103 * Data struct used in the force calculation routines
104 * for storing the tables for bonded interactions and
105 * for storing information which is needed in following steps
106 * (for instance for time averaging in distance retraints)
107 * or for storing output, since force routines only return the potential.
110 bondedtable_t *bondtab;
111 bondedtable_t *angletab;
112 bondedtable_t *dihtab;
122 #endif /* _fcdata_h */