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44 #include "gromacs/fileio/matio.h"
45 #include "gromacs/gmxana/gstat.h"
46 #include "gromacs/math/units.h"
47 #include "gromacs/utility/fatalerror.h"
48 #include "gromacs/utility/futil.h"
49 #include "gromacs/utility/pleasecite.h"
50 #include "gromacs/utility/smalloc.h"
59 static real interpolate(real phi, real psi, t_shiftdata* sd)
61 int iphi, ipsi, iphi1, ipsi1;
62 real fphi, fpsi, wx0, wx1, wy0, wy1;
65 if (phi > 2*M_PI) phi -= 2*M_PI;
67 if (psi > 2*M_PI) psi -= 2*M_PI;
82 iphi = static_cast<int>(fphi);
83 ipsi = static_cast<int>(fpsi);
84 fphi -= iphi; /* Fraction (offset from gridpoint) */
93 iphi1 = (iphi + 1) % sd->nx;
94 ipsi1 = (ipsi + 1) % sd->ny;
96 return (sd->data[iphi][ipsi] * wx0 * wy0 + sd->data[iphi1][ipsi] * wx1 * wy0
97 + sd->data[iphi][ipsi1] * wx0 * wy1 + sd->data[iphi1][ipsi1] * wx1 * wy1);
100 static void dump_sd(const char* fn, t_shiftdata* sd)
105 int nnx, nny, nfac = 4, nlevels = 20;
106 real phi, psi, *x_phi, *y_psi, **newdata;
108 t_rgb rlo = { 1, 0, 0 }, rhi = { 0, 0, 1 };
110 nnx = sd->nx * nfac + 1;
111 nny = sd->ny * nfac + 1;
117 for (i = 0; (i < nnx); i++)
119 snew(newdata[i], nny);
120 phi = i * 2 * M_PI / (nnx - 1);
121 x_phi[i] = phi * RAD2DEG - 180;
122 for (j = 0; (j < nny); j++)
124 psi = j * 2 * M_PI / (nny - 1);
127 y_psi[j] = psi * RAD2DEG - 180;
129 /*if (((i % nfac) == 0) && ((j % nfac) == 0))
130 newdata[i][j] = sd->data[i/nfac][j/nfac];
132 newdata[i][j] = interpolate(phi, psi, sd);
133 lo = std::min(lo, newdata[i][j]);
134 hi = std::max(hi, newdata[i][j]);
137 sprintf(buf, "%s.xpm", fn);
138 fp = gmx_ffopen(buf, "w");
139 write_xpm(fp, 0, fn, fn, "Phi", "Psi", nnx, nny, x_phi, y_psi, newdata, lo, hi, rlo, rhi, &nlevels);
140 for (i = 0; (i < nnx); i++)
149 static t_shiftdata* read_shifts(const char* fn)
156 gmx::FilePtr fp = gmx::openLibraryFile(fn);
157 if (2 != fscanf(fp.get(), "%d%d", &nx, &ny))
159 gmx_fatal(FARGS, "Error reading from file %s", fn);
161 GMX_ASSERT(nx > 0, "");
164 sd->dx = nx / (2 * M_PI);
165 sd->dy = ny / (2 * M_PI);
166 snew(sd->data, nx + 1);
167 for (i = 0; (i <= nx); i++)
169 snew(sd->data[i], ny + 1);
170 for (j = 0; (j < ny); j++)
174 sd->data[i][j] = sd->data[0][j];
178 if (1 != fscanf(fp.get(), "%lf", &xx))
180 gmx_fatal(FARGS, "Error reading from file %s", fn);
185 sd->data[i][j] = sd->data[i][0];
197 static void done_shifts(t_shiftdata* sd)
201 for (i = 0; (i <= sd->nx); i++)
209 void do_pp2shifts(FILE* fp, int nf, int nlist, t_dlist dlist[], real** dih)
211 t_shiftdata *ca_sd, *co_sd, *ha_sd, *cb_sd;
216 /* Read the shift files */
217 ca_sd = read_shifts("ca-shift.dat");
218 cb_sd = read_shifts("cb-shift.dat");
219 ha_sd = read_shifts("ha-shift.dat");
220 co_sd = read_shifts("co-shift.dat");
222 fprintf(fp, "\n *** Chemical shifts from the chemical shift index ***\n");
223 please_cite(fp, "Wishart98a");
224 fprintf(fp, "%12s %10s %10s %10s %10s\n", "Residue", "delta Ca", "delta Ha", "delta CO",
226 for (i = 0; (i < nlist); i++)
228 if ((has_dihedral(edPhi, &(dlist[i]))) && (has_dihedral(edPsi, &(dlist[i]))))
230 Phi = dlist[i].j0[edPhi];
231 Psi = dlist[i].j0[edPsi];
232 ca = cb = co = ha = 0;
233 for (j = 0; (j < nf); j++)
238 ca += interpolate(phi, psi, ca_sd);
239 cb += interpolate(phi, psi, cb_sd);
240 co += interpolate(phi, psi, co_sd);
241 ha += interpolate(phi, psi, ha_sd);
243 fprintf(fp, "%12s %10g %10g %10g %10g\n", dlist[i].name, ca / nf, ha / nf, co / nf,