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35 #include "read-conformation.h"
37 #include "gromacs/fileio/confio.h"
39 #include "types/simple.h"
40 #include "types/atoms.h"
43 void mk_vdw(t_atoms *a, real rvdw[], gmx_atomprop_t aps,
44 real r_distance, real r_scale)
48 /* initialise van der waals arrays of configuration */
49 fprintf(stderr, "Initialising van der waals distances...\n");
50 for (i = 0; (i < a->nr); i++)
52 if (!gmx_atomprop_query(aps, epropVDW,
53 *(a->resinfo[a->atom[i].resind].name),
54 *(a->atomname[i]), &(rvdw[i])))
65 char *read_conformation(const char *confin, t_atoms *atoms, rvec **x, rvec **v,
66 real **r, int *ePBC, matrix box, gmx_atomprop_t aps,
67 real r_distance, real r_scale)
73 get_stx_coordnum(confin, &natoms);
75 /* allocate memory for atom coordinates of configuration */
82 init_t_atoms(atoms, natoms, FALSE);
84 /* read residue number, residue names, atomnames, coordinates etc. */
85 fprintf(stderr, "Reading solute configuration%s\n", v ? " and velocities" : "");
86 read_stx_conf(confin, title, atoms, *x, v ? *v : NULL, ePBC, box);
87 fprintf(stderr, "%s\nContaining %d atoms in %d residues\n",
88 title, atoms->nr, atoms->nres);
90 mk_vdw(atoms, *r, aps, r_distance, r_scale);