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38 #ifndef GMX_GMXANA_GSTAT_H
39 #define GMX_GMXANA_GSTAT_H
43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/topology/index.h"
46 struct gmx_output_env_t;
48 /* must correspond with 'leg' g_chi.c:727 */
71 #define MAXCHI (edMax - NONCHI)
72 #define NROT 4 /* number of rotamers: 1=g(-), 2=t, 3=g(+), 0=other */
76 int minCalpha, minC, H, N, C, O, Cn[MAXCHI + 3];
77 } t_dihatms; /* Cn[0]=N, Cn[1]=Ca, Cn[2]=Cb etc. */
83 std::string residueName;
84 int j0[edMax]; /* Index in dih array (phi angle is first...) */
89 real rot_occ[edMax][NROT];
94 const char* name; /* Description of the J coupling constant */
95 real A, B, C; /* Karplus coefficients */
96 real offset; /* Offset for dihedral angle in histogram (e.g. -M_PI/3) */
97 real Jc; /* Resulting Jcoupling */
98 real Jcsig; /* Standard deviation in Jc */
101 void calc_distribution_props(int nh, const int histo[], real start, int nkkk, t_karplus kkk[], real* S2);
102 /* This routine takes a dihedral distribution and calculates
103 * coupling constants and dihedral order parameters of it.
105 * nh is the number of points
106 * histo is the array of datapoints which is assumed to span
108 * start is the starting angle of the histogram, this can be either 0
110 * nkkk is the number of karplus sets (multiple coupling constants may be
111 * derived from a single angle)
112 * kkk are the constants for calculating J coupling constants using a
113 * Karplus equation according to
116 * J = A cos theta + B cos theta + C
118 * where theta is phi - offset (phi is the angle in the histogram)
119 * offset is subtracted from phi before substitution in the Karplus
121 * S2 is the resulting dihedral order parameter
125 void ana_dih_trans(const char* fn_trans,
126 const char* fn_histo,
133 const gmx_output_env_t* oenv);
135 * Analyse dihedral transitions, by counting transitions per dihedral
136 * and per frame. The total number of transitions is printed to
137 * stderr, as well as the average time between transitions.
139 * is wrapper to low_ana_dih_trans, which also passes in and out the
140 number of transitions per dihedral per residue. that uses struc dlist
141 which is not external, so pp2shift.h must be included.
143 * Dihedrals are supposed to be in either of three minima,
144 * (trans, gauche+, gauche-)
146 * fn_trans output file name for #transitions per timeframe
147 * fn_histo output file name for transition time histogram
148 * dih the actual dihedral angles
149 * nframes number of times frames
150 * nangles number of angles
151 * grpname a string for the header of plots
152 * time array (size nframes) of times of trajectory frames
153 * bRb determines whether the polymer convention is used
157 void low_ana_dih_trans(gmx_bool bTrans,
158 const char* fn_trans,
160 const char* fn_histo,
163 gmx::ArrayRef<t_dlist> dlist,
171 const gmx_output_env_t* oenv);
172 /* as above but passes dlist so can copy occupancies into it, and multiplicity[]
173 * (1..nangles, corresp to dih[this][], so can have non-3 multiplicity of
174 * rotamers. Also production of xvg output files is conditional
175 * and the fractional width of each rotamer can be set ie for a 3 fold
176 * dihedral with core_frac = 0.5 only the central 60 degrees is assigned
177 * to each rotamer, the rest goes to rotamer zero */
180 void read_ang_dih(const char* trj_fn,
194 const gmx_output_env_t* oenv);
196 * Read a trajectory and calculate angles and dihedrals.
198 * trj_fn file name of trajectory
199 * bAngles do we have to read angles or dihedrals
200 * bSaveAll do we have to store all in the dih array
201 * bRb do we have Ryckaert-Bellemans dihedrals (trans = 0)
202 * bPBC compute angles module 2 Pi
203 * maxangstat number of entries in distribution array
204 * angstat angle distribution
205 * *nframes number of frames read
206 * time simulation time at each time frame
207 * isize number of entries in the index, when angles 3*number of angles
208 * else 4*number of angles
209 * index atom numbers that define the angles or dihedrals
210 * (i,j,k) resp (i,j,k,l)
211 * trans_frac number of dihedrals in trans
212 * aver_angle average angle at each time frame
213 * dih all angles at each time frame
216 void make_histo(FILE* log, int ndata, real data[], int npoints, int histo[], real minx, real maxx);
218 * Make a histogram from data. The min and max of the data array can
219 * be determined (if minx == 0 and maxx == 0)
220 * and the index in the histogram is computed from
221 * ind = npoints/(max(data) - min(data))
223 * log write error output to this file
224 * ndata number of points in data
226 * npoints number of points in histogram
227 * histo histogram array. This is NOT set to zero, to allow you
228 * to add multiple histograms
229 * minx start of the histogram
230 * maxx end of the histogram
231 * if both are 0, these values are computed by the routine itself
234 void normalize_histo(gmx::ArrayRef<const int> histo, real dx, gmx::ArrayRef<real> normhisto);
236 * Normalize a histogram so that the integral over the histo is 1
238 * histo input histogram
239 * dx distance between points on the X-axis
240 * normhisto normalized output histogram
243 /* Routines from pp2shift (anadih.c etc.) */
245 void do_pp2shifts(FILE* fp, int nframes, gmx::ArrayRef<const t_dlist> dlist, real** dih);
247 gmx_bool has_dihedral(int Dih, const t_dlist& dlist);
249 /*! \brief Describe the dihedrals in the residues of the \c atoms
252 * Return a vector with a t_dlist entry for each residue in \c
253 * atoms. The entry for a residue contains its name, its index within
254 * the residues, and a mapping from chemical peptide atom names to
255 * atom indices based on the atom names. Many fields of t_dlist are
257 std::vector<t_dlist> mk_dlist(FILE* log,
258 const t_atoms* atoms,
266 void pr_dlist(FILE* fp,
267 gmx::ArrayRef<const t_dlist> dlist,
276 void mk_chi_lookup(int** lookup, int maxchi, gmx::ArrayRef<const t_dlist> dlist);
278 void mk_multiplicity_lookup(int* multiplicity, int maxchi, gmx::ArrayRef<const t_dlist> dlist, int nangle);
280 void get_chi_product_traj(real** dih,
283 gmx::ArrayRef<const t_dlist> dlist,
292 const gmx_output_env_t* oenv);
294 void print_one(const gmx_output_env_t* oenv,
303 /* Routines from g_hbond */
304 void analyse_corr(int n,
315 void compute_derivative(int nn, const real x[], const real y[], real dydx[]);