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44 #include "gromacs/fileio/futil.h"
47 #include "gromacs/utility/smalloc.h"
49 #include "gromacs/fileio/matio.h"
51 #include "gmx_fatal.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;
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 +
97 sd->data[iphi1] [ipsi] * wx1*wy0 +
98 sd->data[iphi] [ipsi1] * wx0*wy1 +
99 sd->data[iphi1] [ipsi1] * wx1*wy1);
102 static void dump_sd(const char *fn, t_shiftdata *sd)
107 int nnx, nny, nfac = 4, nlevels = 20;
108 real phi, psi, *x_phi, *y_psi, **newdata;
110 t_rgb rlo = { 1, 0, 0 }, rhi = { 0, 0, 1 };
119 for (i = 0; (i < nnx); i++)
121 snew(newdata[i], nny);
122 phi = i*2*M_PI/(nnx-1);
123 x_phi[i] = phi*RAD2DEG-180;
124 for (j = 0; (j < nny); j++)
126 psi = j*2*M_PI/(nny-1);
129 y_psi[j] = psi*RAD2DEG-180;
131 /*if (((i % nfac) == 0) && ((j % nfac) == 0))
132 newdata[i][j] = sd->data[i/nfac][j/nfac];
134 newdata[i][j] = interpolate(phi, psi, sd);
135 lo = min(lo, newdata[i][j]);
136 hi = max(hi, newdata[i][j]);
139 sprintf(buf, "%s.xpm", fn);
140 fp = gmx_ffopen(buf, "w");
141 write_xpm(fp, 0, fn, fn, "Phi", "Psi", nnx, nny,
142 x_phi, y_psi, newdata, lo, hi, rlo, rhi, &nlevels);
143 for (i = 0; (i < nnx); i++)
152 static t_shiftdata *read_shifts(const char *fn)
161 if (2 != fscanf(fp, "%d%d", &nx, &ny))
163 gmx_fatal(FARGS, "Error reading from file %s", fn);
168 sd->dx = nx/(2*M_PI);
169 sd->dy = ny/(2*M_PI);
170 snew(sd->data, nx+1);
171 for (i = 0; (i <= nx); i++)
173 snew(sd->data[i], ny+1);
174 for (j = 0; (j < ny); j++)
178 sd->data[i][j] = sd->data[0][j];
182 if (1 != fscanf(fp, "%lf", &xx))
184 gmx_fatal(FARGS, "Error reading from file %s", fn);
189 sd->data[i][j] = sd->data[i][0];
202 static void done_shifts(t_shiftdata *sd)
206 for (i = 0; (i <= sd->nx); i++)
214 void do_pp2shifts(FILE *fp, int nf, int nlist, t_dlist dlist[], real **dih)
216 t_shiftdata *ca_sd, *co_sd, *ha_sd, *cb_sd;
221 /* Read the shift files */
222 ca_sd = read_shifts("ca-shift.dat");
223 cb_sd = read_shifts("cb-shift.dat");
224 ha_sd = read_shifts("ha-shift.dat");
225 co_sd = read_shifts("co-shift.dat");
227 fprintf(fp, "\n *** Chemical shifts from the chemical shift index ***\n");
228 please_cite(fp, "Wishart98a");
229 fprintf(fp, "%12s %10s %10s %10s %10s\n",
230 "Residue", "delta Ca", "delta Ha", "delta CO", "delta Cb");
231 for (i = 0; (i < nlist); i++)
233 if ((has_dihedral(edPhi, &(dlist[i]))) &&
234 (has_dihedral(edPsi, &(dlist[i]))))
236 Phi = dlist[i].j0[edPhi];
237 Psi = dlist[i].j0[edPsi];
238 ca = cb = co = ha = 0;
239 for (j = 0; (j < nf); j++)
244 ca += interpolate(phi, psi, ca_sd);
245 cb += interpolate(phi, psi, cb_sd);
246 co += interpolate(phi, psi, co_sd);
247 ha += interpolate(phi, psi, ha_sd);
249 fprintf(fp, "%12s %10g %10g %10g %10g\n",
250 dlist[i].name, ca/nf, ha/nf, co/nf, cb/nf);