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7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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33 * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
45 #include "gromacs/fileio/confio.h"
47 #include "gromacs/fileio/tpxio.h"
48 #include "gromacs/fileio/trxio.h"
51 #include "hackblock.h"
53 int gmx_protonate(int argc, char *argv[])
55 const char *desc[] = {
56 "[TT]g_protonate[tt] reads (a) conformation(s) and adds all missing",
57 "hydrogens as defined in [TT]gmx2.ff/aminoacids.hdb[tt]. If only [TT]-s[tt] is",
58 "specified, this conformation will be protonated, if also [TT]-f[tt]",
59 "is specified, the conformation(s) will be read from this file, ",
60 "which can be either a single conformation or a trajectory.",
62 "If a [TT].pdb[tt] file is supplied, residue names might not correspond to",
63 "to the GROMACS naming conventions, in which case these residues will",
64 "probably not be properly protonated.",
66 "If an index file is specified, please note that the atom numbers",
67 "should correspond to the [BB]protonated[bb] state."
75 t_atoms *atoms, *iatoms;
82 int nidx, natoms, natoms_out;
85 gmx_bool bReadMultiple;
88 const char *bugs[] = {
89 "For the moment, only .pdb files are accepted to the -s flag"
93 { efTPS, NULL, NULL, ffREAD },
94 { efTRX, "-f", NULL, ffOPTRD },
95 { efNDX, NULL, NULL, ffOPTRD },
96 { efTRO, "-o", "protonated", ffWRITE }
98 #define NFILE asize(fnm)
100 if (!parse_common_args(&argc, argv, PCA_CAN_TIME,
101 NFILE, fnm, 0, NULL, asize(desc), desc, asize(bugs), bugs, &oenv))
106 infile = opt2fn("-s", NFILE, fnm);
107 read_tps_conf(infile, title, &top, &ePBC, &x, NULL, box, FALSE);
108 atoms = &(top.atoms);
109 printf("Select group to process:\n");
110 get_index(atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &nidx, &index, &grpnm);
111 bReadMultiple = opt2bSet("-f", NFILE, fnm);
114 infile = opt2fn("-f", NFILE, fnm);
115 if (!read_first_frame(oenv, &status, infile, &fr, TRX_NEED_X ) )
117 gmx_fatal(FARGS, "cannot read coordinate file %s", infile);
123 clear_trxframe(&fr, TRUE);
124 fr.natoms = atoms->nr;
130 copy_mat(box, fr.box);
137 gmx_fatal(FARGS, "no atoms in coordinate file %s", infile);
140 if (natoms > atoms->nr)
142 gmx_fatal(FARGS, "topology with %d atoms does not match "
143 "coordinates with %d atoms", atoms->nr, natoms);
146 for (i = 0; i < nidx; i++)
148 if (index[i] > natoms)
150 gmx_fatal(FARGS, "An atom number in group %s is larger than the number of "
151 "atoms (%d) in the coordinate file %s", grpnm, natoms, infile);
155 /* get indexed copy of atoms */
157 init_t_atoms(iatoms, nidx, FALSE);
158 snew(iatoms->atom, iatoms->nr);
160 for (i = 0; i < nidx; i++)
162 iatoms->atom[i] = atoms->atom[index[i]];
163 iatoms->atomname[i] = atoms->atomname[index[i]];
164 if (i > 0 && (atoms->atom[index[i]].resind != atoms->atom[index[i-1]].resind) )
168 iatoms->atom[i].resind = resind;
169 iatoms->resinfo[resind] = atoms->resinfo[atoms->atom[index[i]].resind];
170 /* allocate some space for the rtp name and copy from name */
171 snew(iatoms->resinfo[resind].rtp, 1);
172 *iatoms->resinfo[resind].rtp = gmx_strdup(*atoms->resinfo[resind].name);
174 iatoms->nres = max(iatoms->nres, iatoms->atom[i].resind+1);
177 init_t_protonate(&protdata);
179 out = open_trx(opt2fn("-o", NFILE, fnm), "w");
186 fprintf(debug, "FRAME %d (%d %g)\n", frame, fr.step, fr.time);
188 /* get indexed copy of x */
189 for (i = 0; i < nidx; i++)
191 copy_rvec(fr.x[index[i]], ix[i]);
194 natoms_out = protonate(&iatoms, &ix, &protdata);
196 /* setup output frame */
198 frout.natoms = natoms_out;
200 frout.atoms = iatoms;
206 write_trxframe(out, &frout, NULL);
209 while (bReadMultiple && read_next_frame(oenv, status, &fr) );