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43 #include "gromacs/math/do_fit.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/utility/fatalerror.h"
46 #include "gromacs/utility/smalloc.h"
48 static void my_calc_xcm(int nbb, const int bbind[], rvec x[], rvec xcm)
53 for (i = 0; (i < nbb); i++)
58 for (m = 0; (m < DIM); m++)
64 static void my_sub_xcm(int nbb, const int bbind[], rvec x[], rvec xcm)
68 for (i = 0; (i < nbb); i++)
75 real fit_ahx(int nres, t_bb bb[], int natoms, int nall, int allindex[], rvec x[], int nca, int caindex[], gmx_bool bFit)
77 static rvec* xref = nullptr;
78 static real* mass = nullptr;
79 const real d = 0.15; /* Rise per residue (nm) */
80 const real tw = 1.745; /* Twist per residue (rad) */
81 const real rad = 0.23; /* Radius of the helix (nm) */
88 gmx_fatal(FARGS, "Need at least 3 Calphas to fit to, (now %d)...\n", nca);
97 for (i = 0; (i < nca); i++)
100 xref[ai][XX] = rad * std::cos(phi0);
101 xref[ai][YY] = rad * std::sin(phi0);
102 xref[ai][ZZ] = d * i;
104 /* Set the mass to select that this Calpha contributes to fitting */
108 fprintf(stderr, "%5d %8.3f %8.3f %8.3f %8.3f %8.3f %8.3f\n", ai, x[ai][XX], x[ai][YY],
109 x[ai][ZZ], xref[ai][XX], xref[ai][YY], xref[ai][ZZ]);
114 /* Center the referece around the origin */
115 my_calc_xcm(nca, caindex, xref, xcm);
116 my_sub_xcm(nca, caindex, xref, xcm);
120 /* Now center the to-be-fitted coords around the origin */
121 my_calc_xcm(nca, caindex, x, xcm);
122 my_sub_xcm(nall, allindex, x, xcm);
125 dump_ahx(nres, bb, xref, box, 0);
129 for (i = 0; (i < natoms); i++)
138 gmx_fatal(FARGS, "nmass=%d, nca=%d\n", nmass, nca);
141 /* Now call the fitting routine */
144 do_fit(natoms, mass, xref, x);
147 /* Reset masses and calc rms */
149 for (i = 0; (i < nres); i++)
155 rvec_sub(x[ai], xref[ai], dx);
157 bb[i].rmsa += std::sqrt(rms);
163 return std::sqrt(trms / nca);