/*
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+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
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* files - if they are missing, get the official version at www.gromacs.org.
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+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
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* For more info, check our website at http://www.gromacs.org
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* And Hey:
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*/
#include "gmx_fatal.h"
typedef struct {
- int nx,ny;
- real dx,dy;
- real **data;
+ int nx, ny;
+ real dx, dy;
+ real **data;
} t_shiftdata;
-static real interpolate(real phi,real psi,t_shiftdata *sd)
+static real interpolate(real phi, real psi, t_shiftdata *sd)
{
- int iphi,ipsi,iphi1,ipsi1;
- real fphi,fpsi,wx0,wx1,wy0,wy1;
-
- /*phi += M_PI;
- if (phi > 2*M_PI) phi -= 2*M_PI;
- psi += M_PI;
- if (psi > 2*M_PI) psi -= 2*M_PI;
- */
- while(phi < 0)
- phi += 2*M_PI;
- while(psi < 0)
- psi += 2*M_PI;
- phi = 2*M_PI-phi;
-
- fphi = phi*sd->dx;
- fpsi = psi*sd->dy;
-
- iphi = (int)fphi;
- ipsi = (int)fpsi;
- fphi -= iphi; /* Fraction (offset from gridpoint) */
- fpsi -= ipsi;
-
- wx0 = 1.0-fphi;
- wx1 = fphi;
- wy0 = 1.0-fpsi;
- wy1 = fpsi;
- iphi = iphi % sd->nx;
- ipsi = ipsi % sd->ny;
- iphi1 = (iphi+1) % sd->nx;
- ipsi1 = (ipsi+1) % sd->ny;
-
- return (sd->data[iphi] [ipsi] * wx0*wy0 +
- sd->data[iphi1] [ipsi] * wx1*wy0 +
- sd->data[iphi] [ipsi1] * wx0*wy1 +
- sd->data[iphi1] [ipsi1] * wx1*wy1);
+ int iphi, ipsi, iphi1, ipsi1;
+ real fphi, fpsi, wx0, wx1, wy0, wy1;
+
+ /*phi += M_PI;
+ if (phi > 2*M_PI) phi -= 2*M_PI;
+ psi += M_PI;
+ if (psi > 2*M_PI) psi -= 2*M_PI;
+ */
+ while (phi < 0)
+ {
+ phi += 2*M_PI;
+ }
+ while (psi < 0)
+ {
+ psi += 2*M_PI;
+ }
+ phi = 2*M_PI-phi;
+
+ fphi = phi*sd->dx;
+ fpsi = psi*sd->dy;
+
+ iphi = (int)fphi;
+ ipsi = (int)fpsi;
+ fphi -= iphi; /* Fraction (offset from gridpoint) */
+ fpsi -= ipsi;
+
+ wx0 = 1.0-fphi;
+ wx1 = fphi;
+ wy0 = 1.0-fpsi;
+ wy1 = fpsi;
+ iphi = iphi % sd->nx;
+ ipsi = ipsi % sd->ny;
+ iphi1 = (iphi+1) % sd->nx;
+ ipsi1 = (ipsi+1) % sd->ny;
+
+ return (sd->data[iphi] [ipsi] * wx0*wy0 +
+ sd->data[iphi1] [ipsi] * wx1*wy0 +
+ sd->data[iphi] [ipsi1] * wx0*wy1 +
+ sd->data[iphi1] [ipsi1] * wx1*wy1);
}
-static void dump_sd(const char *fn,t_shiftdata *sd)
+static void dump_sd(const char *fn, t_shiftdata *sd)
{
- FILE *fp;
- int i,j;
- char buf[256];
- int nnx,nny,nfac=4,nlevels=20;
- real phi,psi,*x_phi,*y_psi,**newdata;
- real lo,hi;
- t_rgb rlo = { 1, 0, 0 }, rhi = { 0, 0, 1 };
-
- nnx = sd->nx*nfac+1;
- nny = sd->ny*nfac+1;
- snew(x_phi,nnx);
- snew(y_psi,nny);
- snew(newdata,nnx);
- lo = 100000;
- hi = -100000;
- for(i=0; (i<nnx); i++) {
- snew(newdata[i],nny);
- phi = i*2*M_PI/(nnx-1);
- x_phi[i] =phi*RAD2DEG-180;
- for(j=0; (j<nny); j++) {
- psi = j*2*M_PI/(nny-1);
- if (i == 0)
- y_psi[j] = psi*RAD2DEG-180;
- /*if (((i % nfac) == 0) && ((j % nfac) == 0))
- newdata[i][j] = sd->data[i/nfac][j/nfac];
- else*/
- newdata[i][j] = interpolate(phi,psi,sd);
- lo = min(lo,newdata[i][j]);
- hi = max(hi,newdata[i][j]);
+ FILE *fp;
+ int i, j;
+ char buf[256];
+ int nnx, nny, nfac = 4, nlevels = 20;
+ real phi, psi, *x_phi, *y_psi, **newdata;
+ real lo, hi;
+ t_rgb rlo = { 1, 0, 0 }, rhi = { 0, 0, 1 };
+
+ nnx = sd->nx*nfac+1;
+ nny = sd->ny*nfac+1;
+ snew(x_phi, nnx);
+ snew(y_psi, nny);
+ snew(newdata, nnx);
+ lo = 100000;
+ hi = -100000;
+ for (i = 0; (i < nnx); i++)
+ {
+ snew(newdata[i], nny);
+ phi = i*2*M_PI/(nnx-1);
+ x_phi[i] = phi*RAD2DEG-180;
+ for (j = 0; (j < nny); j++)
+ {
+ psi = j*2*M_PI/(nny-1);
+ if (i == 0)
+ {
+ y_psi[j] = psi*RAD2DEG-180;
+ }
+ /*if (((i % nfac) == 0) && ((j % nfac) == 0))
+ newdata[i][j] = sd->data[i/nfac][j/nfac];
+ else*/
+ newdata[i][j] = interpolate(phi, psi, sd);
+ lo = min(lo, newdata[i][j]);
+ hi = max(hi, newdata[i][j]);
+ }
}
- }
- sprintf(buf,"%s.xpm",fn);
- fp=ffopen(buf,"w");
- write_xpm(fp,0,fn,fn,"Phi","Psi",nnx,nny,
- x_phi,y_psi,newdata,lo,hi,rlo,rhi,&nlevels);
- for(i=0; (i<nnx); i++)
- sfree(newdata[i]);
- sfree(newdata);
- sfree(x_phi);
- sfree(y_psi);
+ sprintf(buf, "%s.xpm", fn);
+ fp = ffopen(buf, "w");
+ write_xpm(fp, 0, fn, fn, "Phi", "Psi", nnx, nny,
+ x_phi, y_psi, newdata, lo, hi, rlo, rhi, &nlevels);
+ for (i = 0; (i < nnx); i++)
+ {
+ sfree(newdata[i]);
+ }
+ sfree(newdata);
+ sfree(x_phi);
+ sfree(y_psi);
}
static t_shiftdata *read_shifts(const char *fn)
{
- FILE *fp;
- double xx;
- int i,j,nx,ny;
- t_shiftdata *sd;
-
- snew(sd,1);
- fp=libopen(fn);
- if(2 != fscanf(fp,"%d%d",&nx,&ny))
- {
- gmx_fatal(FARGS,"Error reading from file %s",fn);
- }
-
- sd->nx = nx;
- sd->ny = ny;
- sd->dx = nx/(2*M_PI);
- sd->dy = ny/(2*M_PI);
- snew(sd->data,nx+1);
- for(i=0; (i<=nx); i++) {
- snew(sd->data[i],ny+1);
- for(j=0; (j<ny); j++) {
- if (i == nx)
- sd->data[i][j] = sd->data[0][j];
- else {
- if(1 != fscanf(fp,"%lf",&xx))
+ FILE *fp;
+ double xx;
+ int i, j, nx, ny;
+ t_shiftdata *sd;
+
+ snew(sd, 1);
+ fp = libopen(fn);
+ if (2 != fscanf(fp, "%d%d", &nx, &ny))
+ {
+ gmx_fatal(FARGS, "Error reading from file %s", fn);
+ }
+
+ sd->nx = nx;
+ sd->ny = ny;
+ sd->dx = nx/(2*M_PI);
+ sd->dy = ny/(2*M_PI);
+ snew(sd->data, nx+1);
+ for (i = 0; (i <= nx); i++)
+ {
+ snew(sd->data[i], ny+1);
+ for (j = 0; (j < ny); j++)
{
- gmx_fatal(FARGS,"Error reading from file %s",fn);
- }
- sd->data[i][j] = xx;
- }
+ if (i == nx)
+ {
+ sd->data[i][j] = sd->data[0][j];
+ }
+ else
+ {
+ if (1 != fscanf(fp, "%lf", &xx))
+ {
+ gmx_fatal(FARGS, "Error reading from file %s", fn);
+ }
+ sd->data[i][j] = xx;
+ }
+ }
+ sd->data[i][j] = sd->data[i][0];
+ }
+ ffclose(fp);
+
+ if (bDebugMode())
+ {
+ dump_sd(fn, sd);
}
- sd->data[i][j] = sd->data[i][0];
- }
- ffclose(fp);
-
- if (bDebugMode())
- dump_sd(fn,sd);
-
- return sd;
+
+ return sd;
}
static void done_shifts(t_shiftdata *sd)
{
- int i;
-
- for(i=0; (i<=sd->nx); i++)
- sfree(sd->data[i]);
- sfree(sd->data);
- sfree(sd);
+ int i;
+
+ for (i = 0; (i <= sd->nx); i++)
+ {
+ sfree(sd->data[i]);
+ }
+ sfree(sd->data);
+ sfree(sd);
}
-void do_pp2shifts(FILE *fp,int nf,int nlist,t_dlist dlist[],real **dih)
+void do_pp2shifts(FILE *fp, int nf, int nlist, t_dlist dlist[], real **dih)
{
- t_shiftdata *ca_sd,*co_sd,*ha_sd,*cb_sd;
- int i,j,Phi,Psi;
- real phi,psi;
- real ca,co,ha,cb;
-
- /* Read the shift files */
- ca_sd = read_shifts("ca-shift.dat");
- cb_sd = read_shifts("cb-shift.dat");
- ha_sd = read_shifts("ha-shift.dat");
- co_sd = read_shifts("co-shift.dat");
-
- fprintf(fp,"\n *** Chemical shifts from the chemical shift index ***\n");
- please_cite(fp,"Wishart98a");
- fprintf(fp,"%12s %10s %10s %10s %10s\n",
- "Residue","delta Ca","delta Ha","delta CO","delta Cb");
- for(i=0; (i<nlist); i++) {
- if ((has_dihedral(edPhi,&(dlist[i]))) &&
- (has_dihedral(edPsi,&(dlist[i])))) {
- Phi = dlist[i].j0[edPhi];
- Psi = dlist[i].j0[edPsi];
- ca = cb = co = ha = 0;
- for(j=0; (j<nf); j++) {
- phi = dih[Phi][j];
- psi = dih[Psi][j];
-
- ca += interpolate(phi,psi,ca_sd);
- cb += interpolate(phi,psi,cb_sd);
- co += interpolate(phi,psi,co_sd);
- ha += interpolate(phi,psi,ha_sd);
- }
- fprintf(fp,"%12s %10g %10g %10g %10g\n",
- dlist[i].name,ca/nf,ha/nf,co/nf,cb/nf);
+ t_shiftdata *ca_sd, *co_sd, *ha_sd, *cb_sd;
+ int i, j, Phi, Psi;
+ real phi, psi;
+ real ca, co, ha, cb;
+
+ /* Read the shift files */
+ ca_sd = read_shifts("ca-shift.dat");
+ cb_sd = read_shifts("cb-shift.dat");
+ ha_sd = read_shifts("ha-shift.dat");
+ co_sd = read_shifts("co-shift.dat");
+
+ fprintf(fp, "\n *** Chemical shifts from the chemical shift index ***\n");
+ please_cite(fp, "Wishart98a");
+ fprintf(fp, "%12s %10s %10s %10s %10s\n",
+ "Residue", "delta Ca", "delta Ha", "delta CO", "delta Cb");
+ for (i = 0; (i < nlist); i++)
+ {
+ if ((has_dihedral(edPhi, &(dlist[i]))) &&
+ (has_dihedral(edPsi, &(dlist[i]))))
+ {
+ Phi = dlist[i].j0[edPhi];
+ Psi = dlist[i].j0[edPsi];
+ ca = cb = co = ha = 0;
+ for (j = 0; (j < nf); j++)
+ {
+ phi = dih[Phi][j];
+ psi = dih[Psi][j];
+
+ ca += interpolate(phi, psi, ca_sd);
+ cb += interpolate(phi, psi, cb_sd);
+ co += interpolate(phi, psi, co_sd);
+ ha += interpolate(phi, psi, ha_sd);
+ }
+ fprintf(fp, "%12s %10g %10g %10g %10g\n",
+ dlist[i].name, ca/nf, ha/nf, co/nf, cb/nf);
+ }
}
- }
- fprintf(fp,"\n");
-
- /* Free memory */
- done_shifts(ca_sd);
- done_shifts(cb_sd);
- done_shifts(co_sd);
- done_shifts(ha_sd);
-}
+ fprintf(fp, "\n");
+ /* Free memory */
+ done_shifts(ca_sd);
+ done_shifts(cb_sd);
+ done_shifts(co_sd);
+ done_shifts(ha_sd);
+}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff