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