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38 #ifndef GMX_GMXANA_GSTAT_H
39 #define GMX_GMXANA_GSTAT_H
41 #include "gromacs/commandline/pargs.h"
42 #include "gromacs/topology/index.h"
44 struct gmx_output_env_t;
47 /* must correspond with 'leg' g_chi.c:727 */
70 #define MAXCHI (edMax - NONCHI)
71 #define NROT 4 /* number of rotamers: 1=g(-), 2=t, 3=g(+), 0=other */
75 int minCalpha, minC, H, N, C, O, Cn[MAXCHI + 3];
76 } t_dihatms; /* Cn[0]=N, Cn[1]=Ca, Cn[2]=Cb etc. */
82 int index; /* Index for amino acids (histograms) */
83 int j0[edMax]; /* Index in dih array (phi angle is first...) */
88 real rot_occ[edMax][NROT];
93 const char* name; /* Description of the J coupling constant */
94 real A, B, C; /* Karplus coefficients */
95 real offset; /* Offset for dihedral angle in histogram (e.g. -M_PI/3) */
96 real Jc; /* Resulting Jcoupling */
97 real Jcsig; /* Standard deviation in Jc */
100 void calc_distribution_props(int nh, const int histo[], real start, int nkkk, t_karplus kkk[], real* S2);
101 /* This routine takes a dihedral distribution and calculates
102 * coupling constants and dihedral order parameters of it.
104 * nh is the number of points
105 * histo is the array of datapoints which is assumed to span
107 * start is the starting angle of the histogram, this can be either 0
109 * nkkk is the number of karplus sets (multiple coupling constants may be
110 * derived from a single angle)
111 * kkk are the constants for calculating J coupling constants using a
112 * Karplus equation according to
115 * J = A cos theta + B cos theta + C
117 * where theta is phi - offset (phi is the angle in the histogram)
118 * offset is subtracted from phi before substitution in the Karplus
120 * S2 is the resulting dihedral order parameter
124 void ana_dih_trans(const char* fn_trans,
125 const char* fn_histo,
132 const gmx_output_env_t* oenv);
134 * Analyse dihedral transitions, by counting transitions per dihedral
135 * and per frame. The total number of transitions is printed to
136 * stderr, as well as the average time between transitions.
138 * is wrapper to low_ana_dih_trans, which also passes in and out the
139 number of transitions per dihedral per residue. that uses struc dlist
140 which is not external, so pp2shift.h must be included.
142 * Dihedrals are supposed to be in either of three minima,
143 * (trans, gauche+, gauche-)
145 * fn_trans output file name for #transitions per timeframe
146 * fn_histo output file name for transition time histogram
147 * dih the actual dihedral angles
148 * nframes number of times frames
149 * nangles number of angles
150 * grpname a string for the header of plots
151 * time array (size nframes) of times of trajectory frames
152 * bRb determines whether the polymer convention is used
156 void low_ana_dih_trans(gmx_bool bTrans,
157 const char* fn_trans,
159 const char* fn_histo,
162 gmx::ArrayRef<t_dlist> dlist,
170 const gmx_output_env_t* oenv);
171 /* as above but passes dlist so can copy occupancies into it, and multiplicity[]
172 * (1..nangles, corresp to dih[this][], so can have non-3 multiplicity of
173 * rotamers. Also production of xvg output files is conditional
174 * and the fractional width of each rotamer can be set ie for a 3 fold
175 * dihedral with core_frac = 0.5 only the central 60 degrees is assigned
176 * to each rotamer, the rest goes to rotamer zero */
179 void read_ang_dih(const char* trj_fn,
193 const gmx_output_env_t* oenv);
195 * Read a trajectory and calculate angles and dihedrals.
197 * trj_fn file name of trajectory
198 * bAngles do we have to read angles or dihedrals
199 * bSaveAll do we have to store all in the dih array
200 * bRb do we have Ryckaert-Bellemans dihedrals (trans = 0)
201 * bPBC compute angles module 2 Pi
202 * maxangstat number of entries in distribution array
203 * angstat angle distribution
204 * *nframes number of frames read
205 * time simulation time at each time frame
206 * isize number of entries in the index, when angles 3*number of angles
207 * else 4*number of angles
208 * index atom numbers that define the angles or dihedrals
209 * (i,j,k) resp (i,j,k,l)
210 * trans_frac number of dihedrals in trans
211 * aver_angle average angle at each time frame
212 * dih all angles at each time frame
215 void make_histo(FILE* log, int ndata, real data[], int npoints, int histo[], real minx, real maxx);
217 * Make a histogram from data. The min and max of the data array can
218 * be determined (if minx == 0 and maxx == 0)
219 * and the index in the histogram is computed from
220 * ind = npoints/(max(data) - min(data))
222 * log write error output to this file
223 * ndata number of points in data
225 * npoints number of points in histogram
226 * histo histogram array. This is NOT set to zero, to allow you
227 * to add multiple histograms
228 * minx start of the histogram
229 * maxx end of the histogram
230 * if both are 0, these values are computed by the routine itself
233 void normalize_histo(gmx::ArrayRef<const int> histo, real dx, gmx::ArrayRef<real> normhisto);
235 * Normalize a histogram so that the integral over the histo is 1
237 * histo input histogram
238 * dx distance between points on the X-axis
239 * normhisto normalized output histogram
242 /* Routines from pp2shift (anadih.c etc.) */
244 void do_pp2shifts(FILE* fp, int nframes, gmx::ArrayRef<const t_dlist> dlist, real** dih);
246 gmx_bool has_dihedral(int Dih, const t_dlist& dlist);
248 std::vector<t_dlist> mk_dlist(FILE* log,
249 const t_atoms* atoms,
258 void pr_dlist(FILE* fp,
259 gmx::ArrayRef<const t_dlist> dlist,
268 void mk_chi_lookup(int** lookup, int maxchi, gmx::ArrayRef<const t_dlist> dlist);
270 void mk_multiplicity_lookup(int* multiplicity, int maxchi, gmx::ArrayRef<const t_dlist> dlist, int nangle);
272 void get_chi_product_traj(real** dih,
275 gmx::ArrayRef<const t_dlist> dlist,
284 const gmx_output_env_t* oenv);
286 void print_one(const gmx_output_env_t* oenv,
295 /* Routines from g_hbond */
296 void analyse_corr(int n,
307 void compute_derivative(int nn, const real x[], const real y[], real dydx[]);