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70 static int ocomp(const void *a,const void *b)
83 int gmx_trjorder(int argc,char *argv[])
85 const char *desc[] = {
86 "[TT]trjorder[tt] orders molecules according to the smallest distance",
87 "to atoms in a reference group",
88 "or on z-coordinate (with option [TT]-z[tt]).",
89 "With distance ordering, it will ask for a group of reference",
90 "atoms and a group of molecules. For each frame of the trajectory",
91 "the selected molecules will be reordered according to the shortest",
92 "distance between atom number [TT]-da[tt] in the molecule and all the",
93 "atoms in the reference group. The center of mass of the molecules can",
94 "be used instead of a reference atom by setting [TT]-da[tt] to 0.",
95 "All atoms in the trajectory are written",
96 "to the output trajectory.[PAR]",
97 "[TT]trjorder[tt] can be useful for e.g. analyzing the n waters closest to a",
99 "In that case the reference group would be the protein and the group",
100 "of molecules would consist of all the water atoms. When an index group",
101 "of the first n waters is made, the ordered trajectory can be used",
102 "with any Gromacs program to analyze the n closest waters.",
104 "If the output file is a [TT].pdb[tt] file, the distance to the reference target",
105 "will be stored in the B-factor field in order to color with e.g. Rasmol.",
107 "With option [TT]-nshell[tt] the number of molecules within a shell",
108 "of radius [TT]-r[tt] around the reference group are printed."
110 static int na=3,ref_a=1;
112 static gmx_bool bCOM=FALSE,bZ=FALSE;
114 { "-na", FALSE, etINT, {&na},
115 "Number of atoms in a molecule" },
116 { "-da", FALSE, etINT, {&ref_a},
117 "Atom used for the distance calculation, 0 is COM" },
118 { "-com", FALSE, etBOOL, {&bCOM},
119 "Use the distance to the center of mass of the reference group" },
120 { "-r", FALSE, etREAL, {&rcut},
121 "Cutoff used for the distance calculation when computing the number of molecules in a shell around e.g. a protein" },
122 { "-z", FALSE, etBOOL, {&bZ},
123 "Order molecules on z-coordinate" }
128 gmx_bool bNShell,bPDBout;
131 rvec *x,*xsol,xcom,dx;
135 real t,totmass,mass,rcut2=0,n2;
136 int natoms,nwat,ncut;
137 char **grpname,title[256];
138 int i,j,d,*isize,isize_ref=0,isize_sol;
139 atom_id sa,sr,*swi,**index,*ind_ref=NULL,*ind_sol;
142 { efTRX, "-f", NULL, ffREAD },
143 { efTPS, NULL, NULL, ffREAD },
144 { efNDX, NULL, NULL, ffOPTRD },
145 { efTRO, "-o", "ordered", ffOPTWR },
146 { efXVG, "-nshell", "nshell", ffOPTWR }
148 #define NFILE asize(fnm)
150 CopyRight(stderr,argv[0]);
151 parse_common_args(&argc,argv,PCA_CAN_TIME | PCA_BE_NICE,
152 NFILE,fnm,asize(pa),pa,asize(desc),desc,0,NULL,&oenv);
154 read_tps_conf(ftp2fn(efTPS,NFILE,fnm),title,&top,&ePBC,&x,NULL,box,TRUE);
157 /* get index groups */
158 printf("Select %sa group of molecules to be ordered:\n",
159 bZ ? "" : "a group of reference atoms and ");
163 get_index(&top.atoms,ftp2fn_null(efNDX,NFILE,fnm),bZ ? 1 : 2,
164 isize,index,grpname);
167 isize_ref = isize[0];
168 isize_sol = isize[1];
172 isize_sol = isize[0];
176 natoms=read_first_x(oenv,&status,ftp2fn(efTRX,NFILE,fnm),&t,&x,box);
177 if (natoms > top.atoms.nr)
178 gmx_fatal(FARGS,"Number of atoms in the run input file is larger than in the trjactory");
180 for(j=0; (j<isize[i]); j++)
181 if (index[i][j] > natoms)
182 gmx_fatal(FARGS,"An atom number in group %s is larger than the number of atoms in the trajectory");
184 if ((isize_sol % na) != 0)
185 gmx_fatal(FARGS,"Number of atoms in the molecule group (%d) is not a multiple of na (%d)",
190 gmx_fatal(FARGS,"The reference atom can not be larger than the number of atoms in a molecule");
195 for(i=0; (i<natoms); i++)
200 bNShell = ((opt2bSet("-nshell",NFILE,fnm)) ||
201 (opt2parg_bSet("-r",asize(pa),pa)));
205 fp = xvgropen(opt2fn("-nshell",NFILE,fnm),"Number of molecules",
206 "Time (ps)","N",oenv);
207 printf("Will compute the number of molecules within a radius of %g\n",
210 if (!bNShell || opt2bSet("-o",NFILE,fnm)) {
211 bPDBout = (fn2ftp(opt2fn("-o",NFILE,fnm)) == efPDB);
212 if (bPDBout && !top.atoms.pdbinfo) {
213 fprintf(stderr,"Creating pdbfino records\n");
214 snew(top.atoms.pdbinfo,top.atoms.nr);
216 out = open_trx(opt2fn("-o",NFILE,fnm),"w");
218 gpbc = gmx_rmpbc_init(&top.idef,ePBC,natoms,box);
220 gmx_rmpbc(gpbc,natoms,box,x);
221 set_pbc(&pbc,ePBC,box);
224 /* Calculate the COM of all solvent molecules */
225 for(i=0; i<nwat; i++) {
228 for(j=0; j<na; j++) {
229 sa = ind_sol[i*na+j];
230 mass = top.atoms.atom[sa].m;
232 for(d=0; d<DIM; d++) {
233 xsol[i][d] += mass*x[sa][d];
236 svmul(1/totmass,xsol[i],xsol[i]);
239 /* Copy the reference atom of all solvent molecules */
240 for(i=0; i<nwat; i++) {
241 copy_rvec(x[ind_sol[i*na+ref_a]],xsol[i]);
246 for(i=0; (i<nwat); i++) {
249 order[i].d2 = xsol[i][ZZ];
254 for(i=0; i<isize_ref; i++) {
255 mass = top.atoms.atom[ind_ref[i]].m;
258 xcom[j] += mass*x[ind_ref[i]][j];
260 svmul(1/totmass,xcom,xcom);
261 for(i=0; (i<nwat); i++) {
263 pbc_dx(&pbc,xcom,xsol[i],dx);
265 order[i].d2 = norm2(dx);
268 /* Set distance to first atom */
269 for(i=0; (i<nwat); i++) {
271 pbc_dx(&pbc,x[ind_ref[0]],xsol[i],dx);
273 order[i].d2 = norm2(dx);
275 for(j=1; (j<isize_ref); j++) {
277 for(i=0; (i<nwat); i++) {
279 pbc_dx(&pbc,x[sr],xsol[i],dx);
281 if (n2 < order[i].d2)
289 for(i=0; (i<nwat); i++)
290 if (order[i].d2 <= rcut2)
292 fprintf(fp,"%10.3f %8d\n",t,ncut);
295 qsort(order,nwat,sizeof(*order),ocomp);
296 for(i=0; (i<nwat); i++)
297 for(j=0; (j<na); j++)
298 swi[ind_sol[na*i]+j] = order[i].i+j;
300 /* Store the distance as the B-factor */
302 for(i=0; (i<nwat); i++) {
303 for(j=0; (j<na); j++) {
304 top.atoms.pdbinfo[order[i].i+j].bfac = sqrt(order[i].d2);
308 write_trx(out,natoms,swi,&top.atoms,0,t,box,x,NULL,NULL);
310 } while(read_next_x(oenv,status,&t,natoms,x,box));
316 gmx_rmpbc_done(gpbc);