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44 #include "gromacs/math/vectypes.h"
45 #include "gromacs/utility/basedefinitions.h"
46 #include "gromacs/utility/real.h"
48 typedef real rvec5[5];
50 /* Distance restraining stuff */
52 int dr_weighting; /* Weighting of pairs in one restraint */
53 gmx_bool dr_bMixed; /* Use sqrt of the instantaneous times *
54 * the time averaged violation */
55 real dr_fc; /* Force constant for disres, *
56 * which is multiplied by a (possibly) *
57 * different factor for each restraint */
58 real dr_tau; /* Time constant for disres */
59 real ETerm; /* multiplication factor for time averaging */
60 real ETerm1; /* 1 - ETerm1 */
61 real exp_min_t_tau; /* Factor for slowly switching on the force */
62 int nres; /* The number of distance restraints */
63 int npair; /* The number of distance restraint pairs */
64 real sumviol; /* The sum of violations */
65 real *rt; /* The calculated instantaneous distance (npr) */
66 real *rm3tav; /* The calculated time averaged distance (npr) */
67 real *Rtl_6; /* The calculated instantaneous r^-6 (nr) */
68 real *Rt_6; /* The calculated inst. ens. averaged r^-6 (nr) */
69 real *Rtav_6; /* The calculated time and ens. averaged r^-6 (nr) */
70 int nsystems; /* The number of systems for ensemble averaging */
74 /* Orientation restraining stuff */
76 real fc; /* Force constant for the restraints */
77 real edt; /* Multiplication factor for time averaging */
78 real edt_1; /* 1 - edt */
79 real exp_min_t_tau; /* Factor for slowly switching on the force */
80 int nr; /* The number of orientation restraints */
81 int nex; /* The number of experiments */
82 int nref; /* The number of atoms for the fit */
83 real *mref; /* The masses of the reference atoms */
84 rvec *xref; /* The reference coordinates for the fit (nref) */
85 rvec *xtmp; /* Temporary array for fitting (nref) */
86 matrix R; /* Rotation matrix to rotate to the reference coor. */
87 tensor *S; /* Array of order tensors for each experiment (nexp) */
88 rvec5 *Dinsl; /* The order matrix D for all restraints (nr x 5) */
89 rvec5 *Dins; /* The ensemble averaged D (nr x 5) */
90 rvec5 *Dtav; /* The time and ensemble averaged D (nr x 5) */
91 real *oinsl; /* The calculated instantaneous orientations */
92 real *oins; /* The calculated emsemble averaged orientations */
93 real *otav; /* The calculated time and ensemble averaged orient. */
94 real rmsdev; /* The weighted (using kfac) RMS deviation */
95 rvec5 *tmp; /* An array of temporary 5-vectors (nex); */
96 real ***TMP; /* An array of temporary 5x5 matrices (nex); */
97 real *eig; /* Eigenvalues/vectors, for output only (nex x 12) */
99 /* variables for diagonalization with diagonalize_orires_tensors()*/
106 int n; /* n+1 is the number of points */
107 real scale; /* distance between two points */
108 real *data; /* the actual table data, per point there are 4 numbers */
112 * Data struct used in the force calculation routines
113 * for storing the tables for bonded interactions and
114 * for storing information which is needed in following steps
115 * (for instance for time averaging in distance retraints)
116 * or for storing output, since force routines only return the potential.
119 bondedtable_t *bondtab;
120 bondedtable_t *angletab;
121 bondedtable_t *dihtab;
131 #endif /* _fcdata_h */