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44 #include "gromacs/fileio/matio.h"
45 #include "gromacs/gmxana/gstat.h"
46 #include "gromacs/legacyheaders/copyrite.h"
47 #include "gromacs/math/units.h"
48 #include "gromacs/utility/fatalerror.h"
49 #include "gromacs/utility/futil.h"
50 #include "gromacs/utility/smalloc.h"
58 static real
interpolate(real phi
, real psi
, t_shiftdata
*sd
)
60 int iphi
, ipsi
, iphi1
, ipsi1
;
61 real fphi
, fpsi
, wx0
, wx1
, wy0
, wy1
;
64 if (phi > 2*M_PI) phi -= 2*M_PI;
66 if (psi > 2*M_PI) psi -= 2*M_PI;
81 iphi
= static_cast<int>(fphi
);
82 ipsi
= static_cast<int>(fpsi
);
83 fphi
-= iphi
; /* Fraction (offset from gridpoint) */
92 iphi1
= (iphi
+1) % sd
->nx
;
93 ipsi1
= (ipsi
+1) % sd
->ny
;
95 return (sd
->data
[iphi
] [ipsi
] * wx0
*wy0
+
96 sd
->data
[iphi1
] [ipsi
] * wx1
*wy0
+
97 sd
->data
[iphi
] [ipsi1
] * wx0
*wy1
+
98 sd
->data
[iphi1
] [ipsi1
] * wx1
*wy1
);
101 static void dump_sd(const char *fn
, t_shiftdata
*sd
)
106 int nnx
, nny
, nfac
= 4, nlevels
= 20;
107 real phi
, psi
, *x_phi
, *y_psi
, **newdata
;
109 t_rgb rlo
= { 1, 0, 0 }, rhi
= { 0, 0, 1 };
118 for (i
= 0; (i
< nnx
); i
++)
120 snew(newdata
[i
], nny
);
121 phi
= i
*2*M_PI
/(nnx
-1);
122 x_phi
[i
] = phi
*RAD2DEG
-180;
123 for (j
= 0; (j
< nny
); j
++)
125 psi
= j
*2*M_PI
/(nny
-1);
128 y_psi
[j
] = psi
*RAD2DEG
-180;
130 /*if (((i % nfac) == 0) && ((j % nfac) == 0))
131 newdata[i][j] = sd->data[i/nfac][j/nfac];
133 newdata
[i
][j
] = interpolate(phi
, psi
, sd
);
134 lo
= std::min(lo
, newdata
[i
][j
]);
135 hi
= std::max(hi
, newdata
[i
][j
]);
138 sprintf(buf
, "%s.xpm", fn
);
139 fp
= gmx_ffopen(buf
, "w");
140 write_xpm(fp
, 0, fn
, fn
, "Phi", "Psi", nnx
, nny
,
141 x_phi
, y_psi
, newdata
, lo
, hi
, rlo
, rhi
, &nlevels
);
142 for (i
= 0; (i
< nnx
); i
++)
151 static t_shiftdata
*read_shifts(const char *fn
)
160 if (2 != fscanf(fp
, "%d%d", &nx
, &ny
))
162 gmx_fatal(FARGS
, "Error reading from file %s", fn
);
167 sd
->dx
= nx
/(2*M_PI
);
168 sd
->dy
= ny
/(2*M_PI
);
169 snew(sd
->data
, nx
+1);
170 for (i
= 0; (i
<= nx
); i
++)
172 snew(sd
->data
[i
], ny
+1);
173 for (j
= 0; (j
< ny
); j
++)
177 sd
->data
[i
][j
] = sd
->data
[0][j
];
181 if (1 != fscanf(fp
, "%lf", &xx
))
183 gmx_fatal(FARGS
, "Error reading from file %s", fn
);
188 sd
->data
[i
][j
] = sd
->data
[i
][0];
201 static void done_shifts(t_shiftdata
*sd
)
205 for (i
= 0; (i
<= sd
->nx
); i
++)
213 void do_pp2shifts(FILE *fp
, int nf
, int nlist
, t_dlist dlist
[], real
**dih
)
215 t_shiftdata
*ca_sd
, *co_sd
, *ha_sd
, *cb_sd
;
220 /* Read the shift files */
221 ca_sd
= read_shifts("ca-shift.dat");
222 cb_sd
= read_shifts("cb-shift.dat");
223 ha_sd
= read_shifts("ha-shift.dat");
224 co_sd
= read_shifts("co-shift.dat");
226 fprintf(fp
, "\n *** Chemical shifts from the chemical shift index ***\n");
227 please_cite(fp
, "Wishart98a");
228 fprintf(fp
, "%12s %10s %10s %10s %10s\n",
229 "Residue", "delta Ca", "delta Ha", "delta CO", "delta Cb");
230 for (i
= 0; (i
< nlist
); i
++)
232 if ((has_dihedral(edPhi
, &(dlist
[i
]))) &&
233 (has_dihedral(edPsi
, &(dlist
[i
]))))
235 Phi
= dlist
[i
].j0
[edPhi
];
236 Psi
= dlist
[i
].j0
[edPsi
];
237 ca
= cb
= co
= ha
= 0;
238 for (j
= 0; (j
< nf
); j
++)
243 ca
+= interpolate(phi
, psi
, ca_sd
);
244 cb
+= interpolate(phi
, psi
, cb_sd
);
245 co
+= interpolate(phi
, psi
, co_sd
);
246 ha
+= interpolate(phi
, psi
, ha_sd
);
248 fprintf(fp
, "%12s %10g %10g %10g %10g\n",
249 dlist
[i
].name
, ca
/nf
, ha
/nf
, co
/nf
, cb
/nf
);