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53 #include "gmx_fatal.h"
61 static real interpolate(real phi,real psi,t_shiftdata *sd)
63 int iphi,ipsi,iphi1,ipsi1;
64 real fphi,fpsi,wx0,wx1,wy0,wy1;
67 if (phi > 2*M_PI) phi -= 2*M_PI;
69 if (psi > 2*M_PI) psi -= 2*M_PI;
82 fphi -= iphi; /* Fraction (offset from gridpoint) */
91 iphi1 = (iphi+1) % sd->nx;
92 ipsi1 = (ipsi+1) % sd->ny;
94 return (sd->data[iphi] [ipsi] * wx0*wy0 +
95 sd->data[iphi1] [ipsi] * wx1*wy0 +
96 sd->data[iphi] [ipsi1] * wx0*wy1 +
97 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 };
117 for(i=0; (i<nnx); i++) {
118 snew(newdata[i],nny);
119 phi = i*2*M_PI/(nnx-1);
120 x_phi[i] =phi*RAD2DEG-180;
121 for(j=0; (j<nny); j++) {
122 psi = j*2*M_PI/(nny-1);
124 y_psi[j] = psi*RAD2DEG-180;
125 /*if (((i % nfac) == 0) && ((j % nfac) == 0))
126 newdata[i][j] = sd->data[i/nfac][j/nfac];
128 newdata[i][j] = interpolate(phi,psi,sd);
129 lo = min(lo,newdata[i][j]);
130 hi = max(hi,newdata[i][j]);
133 sprintf(buf,"%s.xpm",fn);
135 write_xpm(fp,0,fn,fn,"Phi","Psi",nnx,nny,
136 x_phi,y_psi,newdata,lo,hi,rlo,rhi,&nlevels);
137 for(i=0; (i<nnx); i++)
144 static t_shiftdata *read_shifts(const char *fn)
153 if(2 != fscanf(fp,"%d%d",&nx,&ny))
155 gmx_fatal(FARGS,"Error reading from file %s",fn);
160 sd->dx = nx/(2*M_PI);
161 sd->dy = ny/(2*M_PI);
163 for(i=0; (i<=nx); i++) {
164 snew(sd->data[i],ny+1);
165 for(j=0; (j<ny); j++) {
167 sd->data[i][j] = sd->data[0][j];
169 if(1 != fscanf(fp,"%lf",&xx))
171 gmx_fatal(FARGS,"Error reading from file %s",fn);
176 sd->data[i][j] = sd->data[i][0];
187 static void done_shifts(t_shiftdata *sd)
191 for(i=0; (i<=sd->nx); i++)
197 void do_pp2shifts(FILE *fp,int nf,int nlist,t_dlist dlist[],real **dih)
199 t_shiftdata *ca_sd,*co_sd,*ha_sd,*cb_sd;
204 /* Read the shift files */
205 ca_sd = read_shifts("ca-shift.dat");
206 cb_sd = read_shifts("cb-shift.dat");
207 ha_sd = read_shifts("ha-shift.dat");
208 co_sd = read_shifts("co-shift.dat");
210 fprintf(fp,"\n *** Chemical shifts from the chemical shift index ***\n");
211 please_cite(fp,"Wishart98a");
212 fprintf(fp,"%12s %10s %10s %10s %10s\n",
213 "Residue","delta Ca","delta Ha","delta CO","delta Cb");
214 for(i=0; (i<nlist); i++) {
215 if ((has_dihedral(edPhi,&(dlist[i]))) &&
216 (has_dihedral(edPsi,&(dlist[i])))) {
217 Phi = dlist[i].j0[edPhi];
218 Psi = dlist[i].j0[edPsi];
219 ca = cb = co = ha = 0;
220 for(j=0; (j<nf); j++) {
224 ca += interpolate(phi,psi,ca_sd);
225 cb += interpolate(phi,psi,cb_sd);
226 co += interpolate(phi,psi,co_sd);
227 ha += interpolate(phi,psi,ha_sd);
229 fprintf(fp,"%12s %10g %10g %10g %10g\n",
230 dlist[i].name,ca/nf,ha/nf,co/nf,cb/nf);