3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
9 * VERSION 3.3.99_development_20071104
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2006, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
33 * Groningen Machine for Chemical Simulation
50 #include "gromacs/fileio/confio.h"
51 #include "gmx_fatal.h"
55 #include "gromacs/fileio/pdbio.h"
57 void cat(FILE *out,char *fn,real t)
63 double f1,f2,f3,f4,f5,f6;
66 while ((ptr=fgets2(buf,255,in)) != NULL) {
67 sscanf(buf,"%d%d%s%s%lf%lf%lf%lf%lf%lf",
68 &anr,&rnr,rnm,anm,&f1,&f2,&f3,&f4,&f5,&f6);
69 fprintf(out,"%8g %10g %10g %10g %10g %10g %10g %s%d-%s%d\n",
70 t,f6,f1,f2,f3,f4,f5,rnm,rnr,anm,anr);
72 /*if ((int)strlen(buf) > 0)
73 fprintf(out,"%s\n",buf);*/
78 int main(int argc,char *argv[])
80 static char *desc[] = {
81 "[TT]do_shift[tt] reads a trajectory file and computes the chemical",
82 "shift for each time frame (or every [BB]dt[bb] ps) by",
83 "calling the 'total' program. If you do not have the total program,",
84 "get it. do_shift assumes that the total executable is in",
85 "[TT]/home/mdgroup/total/total[tt]. If that is not the case, then you should",
86 "set an environment variable [BB]TOTAL[bb] as in: [PAR]",
87 "[TT]setenv TOTAL /usr/local/bin/total[tt][PAR]",
88 "where the right hand side should point to the total executable.[PAR]",
89 "Output is printed in files [TT]shift.out[tt] where t is the time of the frame.[PAR]",
90 "The program also needs an input file called [BB]random.dat[bb] which",
91 "contains the random coil chemical shifts of all protons."
95 { "-dt", FALSE, etREAL, { &dt }, "Time interval between frames." }
97 static char *bugs[] = {
98 "The program is very slow"
100 static char *OXYGEN="O";
106 int i,natoms,nframe=0;
112 char pdbfile[32],tmpfile[32];
113 char total[256],*dptr;
115 { efTRX, "-f", NULL, ffREAD },
116 { efTPX, NULL, NULL, ffREAD },
117 { efNDX, NULL, NULL, ffREAD },
118 { efOUT, "-o", "shift", ffWRITE },
119 { efDAT, "-d", "random", ffREAD }
121 char *leg[] = { "shift","ring","anisCO","anisCN","sigmaE","sum" };
122 #define NFILE asize(fnm)
124 CopyRight(stdout,argv[0]);
125 parse_common_args(&argc,argv,PCA_CAN_TIME | PCA_BE_NICE ,NFILE,fnm,
126 asize(pa),pa,asize(desc),desc,asize(bugs),bugs);
128 top=read_top(ftp2fn(efTPX,NFILE,fnm));
131 for(i=0; (i<atoms->nr); i++)
132 if ((strcmp(*atoms->atomname[i],"O1") == 0) ||
133 (strcmp(*atoms->atomname[i],"O2") == 0) ||
134 (strcmp(*atoms->atomname[i],"OXT") == 0) ||
135 (strcmp(*atoms->atomname[i],"OT") == 0))
136 atoms->atomname[i]=&OXYGEN;
137 rd_index(ftp2fn(efNDX,NFILE,fnm),1,&gnx,&index,&grpnm);
141 strcpy(pdbfile,"dsXXXXXX");
143 strcpy(tmpfile,"dsXXXXXX");
145 fprintf(stderr,"pdbfile = %s\ntmpfile = %s\n",pdbfile,tmpfile);
147 if ((dptr=getenv("TOTAL")) == NULL)
148 dptr="/home/mdgroup/total/total";
149 sprintf(total,"%s > /dev/null",dptr);
150 fprintf(stderr,"total cmd='%s'\n",total);
151 randf=ftp2fn(efDAT,NFILE,fnm);
153 natoms=read_first_x(&status,ftp2fn(efTRX,NFILE,fnm),&t,&x,box);
154 if (natoms != atoms->nr)
155 gmx_fatal(FARGS,"Trajectory does not match topology!");
156 out=ftp2FILE(efOUT,NFILE,fnm,"w");
157 xvgr_legend(out,asize(leg),leg);
161 rm_pbc(&(top->idef),top->atoms.nr,box,x,x_s);
162 fp=ffopen(pdbfile,"w");
163 write_pdbfile_indexed(fp,"Generated by do_shift",
164 atoms,x_s,box,0,-1,gnx,index);
167 if ((tot=popen(total,"w")) == NULL)
168 perror("opening pipe to total");
169 fprintf(tot,"%s\n",pdbfile);
170 fprintf(tot,"%s\n",tmpfile);
173 fprintf(tot,"%s\n",randf);
176 if (pclose(tot) != 0)
177 perror("closing pipe to total");
184 } while(read_next_x(status,&t,natoms,x,box));