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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;
49 /* must correspond with 'leg' g_chi.c:727 */
72 #define MAXCHI (edMax - NONCHI)
73 #define NROT 4 /* number of rotamers: 1=g(-), 2=t, 3=g(+), 0=other */
77 int minCalpha, minC, H, N, C, O, Cn[MAXCHI + 3];
78 } t_dihatms; /* Cn[0]=N, Cn[1]=Ca, Cn[2]=Cb etc. */
84 std::string residueName;
85 int j0[edMax]; /* Index in dih array (phi angle is first...) */
90 real rot_occ[edMax][NROT];
95 const char* name; /* Description of the J coupling constant */
96 real A, B, C; /* Karplus coefficients */
97 real offset; /* Offset for dihedral angle in histogram (e.g. -M_PI/3) */
98 real Jc; /* Resulting Jcoupling */
99 real Jcsig; /* Standard deviation in Jc */
102 void calc_distribution_props(int nh, const int histo[], real start, int nkkk, t_karplus kkk[], real* S2);
103 /* This routine takes a dihedral distribution and calculates
104 * coupling constants and dihedral order parameters of it.
106 * nh is the number of points
107 * histo is the array of datapoints which is assumed to span
109 * start is the starting angle of the histogram, this can be either 0
111 * nkkk is the number of karplus sets (multiple coupling constants may be
112 * derived from a single angle)
113 * kkk are the constants for calculating J coupling constants using a
114 * Karplus equation according to
117 * J = A cos theta + B cos theta + C
119 * where theta is phi - offset (phi is the angle in the histogram)
120 * offset is subtracted from phi before substitution in the Karplus
122 * S2 is the resulting dihedral order parameter
126 void ana_dih_trans(const char* fn_trans,
127 const char* fn_histo,
134 const gmx_output_env_t* oenv);
136 * Analyse dihedral transitions, by counting transitions per dihedral
137 * and per frame. The total number of transitions is printed to
138 * stderr, as well as the average time between transitions.
140 * is wrapper to low_ana_dih_trans, which also passes in and out the
141 number of transitions per dihedral per residue. that uses struc dlist
142 which is not external, so pp2shift.h must be included.
144 * Dihedrals are supposed to be in either of three minima,
145 * (trans, gauche+, gauche-)
147 * fn_trans output file name for #transitions per timeframe
148 * fn_histo output file name for transition time histogram
149 * dih the actual dihedral angles
150 * nframes number of times frames
151 * nangles number of angles
152 * grpname a string for the header of plots
153 * time array (size nframes) of times of trajectory frames
154 * bRb determines whether the polymer convention is used
158 void low_ana_dih_trans(gmx_bool bTrans,
159 const char* fn_trans,
161 const char* fn_histo,
164 gmx::ArrayRef<t_dlist> dlist,
172 const gmx_output_env_t* oenv);
173 /* as above but passes dlist so can copy occupancies into it, and multiplicity[]
174 * (1..nangles, corresp to dih[this][], so can have non-3 multiplicity of
175 * rotamers. Also production of xvg output files is conditional
176 * and the fractional width of each rotamer can be set ie for a 3 fold
177 * dihedral with core_frac = 0.5 only the central 60 degrees is assigned
178 * to each rotamer, the rest goes to rotamer zero */
181 void read_ang_dih(const char* trj_fn,
195 const gmx_output_env_t* oenv);
197 * Read a trajectory and calculate angles and dihedrals.
199 * trj_fn file name of trajectory
200 * bAngles do we have to read angles or dihedrals
201 * bSaveAll do we have to store all in the dih array
202 * bRb do we have Ryckaert-Bellemans dihedrals (trans = 0)
203 * bPBC compute angles module 2 Pi
204 * maxangstat number of entries in distribution array
205 * angstat angle distribution
206 * *nframes number of frames read
207 * time simulation time at each time frame
208 * isize number of entries in the index, when angles 3*number of angles
209 * else 4*number of angles
210 * index atom numbers that define the angles or dihedrals
211 * (i,j,k) resp (i,j,k,l)
212 * trans_frac number of dihedrals in trans
213 * aver_angle average angle at each time frame
214 * dih all angles at each time frame
217 void make_histo(FILE* log, int ndata, real data[], int npoints, int histo[], real minx, real maxx);
219 * Make a histogram from data. The min and max of the data array can
220 * be determined (if minx == 0 and maxx == 0)
221 * and the index in the histogram is computed from
222 * ind = npoints/(max(data) - min(data))
224 * log write error output to this file
225 * ndata number of points in data
227 * npoints number of points in histogram
228 * histo histogram array. This is NOT set to zero, to allow you
229 * to add multiple histograms
230 * minx start of the histogram
231 * maxx end of the histogram
232 * if both are 0, these values are computed by the routine itself
235 void normalize_histo(gmx::ArrayRef<const int> histo, real dx, gmx::ArrayRef<real> normhisto);
237 * Normalize a histogram so that the integral over the histo is 1
239 * histo input histogram
240 * dx distance between points on the X-axis
241 * normhisto normalized output histogram
244 /* Routines from pp2shift (anadih.c etc.) */
246 void do_pp2shifts(FILE* fp, int nframes, gmx::ArrayRef<const t_dlist> dlist, real** dih);
248 gmx_bool has_dihedral(int Dih, const t_dlist& dlist);
250 std::vector<t_dlist> mk_dlist(FILE* log,
251 const t_atoms* atoms,
260 void pr_dlist(FILE* fp,
261 gmx::ArrayRef<const t_dlist> dlist,
270 void mk_chi_lookup(int** lookup, int maxchi, gmx::ArrayRef<const t_dlist> dlist);
272 void mk_multiplicity_lookup(int* multiplicity, int maxchi, gmx::ArrayRef<const t_dlist> dlist, int nangle);
274 void get_chi_product_traj(real** dih,
277 gmx::ArrayRef<const t_dlist> dlist,
286 const gmx_output_env_t* oenv);
288 void print_one(const gmx_output_env_t* oenv,
297 /* Routines from g_hbond */
298 void analyse_corr(int n,
309 void compute_derivative(int nn, const real x[], const real y[], real dydx[]);