#include "gromacs/fileio/xvgr.h"
#include "gromacs/gmxana/angle_correction.h"
#include "gromacs/gmxana/gstat.h"
-#include "gromacs/listed-forces/bonded.h"
+#include "gromacs/listed_forces/bonded.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
-void print_one(const gmx_output_env_t *oenv, const char *base, const char *name,
- const char *title, const char *ylabel, int nf, real time[],
- real data[])
+void print_one(const gmx_output_env_t* oenv,
+ const char* base,
+ const char* name,
+ const char* title,
+ const char* ylabel,
+ int nf,
+ real time[],
+ real data[])
{
- FILE *fp;
+ FILE* fp;
char buf[256], t2[256];
int k;
{
/* multiplicity and core_frac NOT used,
* just given to enable use of pt-to-fn in caller low_ana_dih_trans*/
- static const real r30 = M_PI/6.0;
- static const real r90 = M_PI/2.0;
- static const real r150 = M_PI*5.0/6.0;
+ static const real r30 = M_PI / 6.0;
+ static const real r90 = M_PI / 2.0;
+ static const real r150 = M_PI * 5.0 / 6.0;
if ((phi < r30) && (phi > -r30))
{
static int calc_Nbin(real phi, int multiplicity, real core_frac)
{
- static const real r360 = 360*DEG2RAD;
+ static const real r360 = 360 * DEG2RAD;
real rot_width, core_width, core_offset, low, hi;
int bin;
/* with multiplicity 3 and core_frac 0.5
phi += r360;
}
- rot_width = 360./multiplicity;
+ rot_width = 360. / multiplicity;
core_width = core_frac * rot_width;
- core_offset = (rot_width - core_width)/2.0;
+ core_offset = (rot_width - core_width) / 2.0;
for (bin = 1; bin <= multiplicity; bin++)
{
- low = ((bin - 1) * rot_width ) + core_offset;
- hi = ((bin - 1) * rot_width ) + core_offset + core_width;
+ low = ((bin - 1) * rot_width) + core_offset;
+ hi = ((bin - 1) * rot_width) + core_offset + core_width;
low *= DEG2RAD;
- hi *= DEG2RAD;
+ hi *= DEG2RAD;
if ((phi > low) && (phi < hi))
{
return bin;
return 0;
}
-void ana_dih_trans(const char *fn_trans, const char *fn_histo,
- real **dih, int nframes, int nangles,
- const char *grpname, real *time, gmx_bool bRb,
- const gmx_output_env_t *oenv)
+void ana_dih_trans(const char* fn_trans,
+ const char* fn_histo,
+ real** dih,
+ int nframes,
+ int nangles,
+ const char* grpname,
+ real* time,
+ gmx_bool bRb,
+ const gmx_output_env_t* oenv)
{
/* just a wrapper; declare extra args, then chuck away at end. */
int maxchi = 0;
- t_dlist *dlist;
- int *multiplicity;
+ t_dlist* dlist;
+ int* multiplicity;
int nlist = nangles;
int k;
multiplicity[k] = 3;
}
- low_ana_dih_trans(TRUE, fn_trans, TRUE, fn_histo, maxchi,
- dih, nlist, dlist, nframes,
- nangles, grpname, multiplicity, time, bRb, 0.5, oenv);
+ low_ana_dih_trans(TRUE, fn_trans, TRUE, fn_histo, maxchi, dih, nlist, dlist, nframes, nangles,
+ grpname, multiplicity, time, bRb, 0.5, oenv);
sfree(dlist);
sfree(multiplicity);
-
}
-void low_ana_dih_trans(gmx_bool bTrans, const char *fn_trans,
- gmx_bool bHisto, const char *fn_histo, int maxchi,
- real **dih, int nlist, t_dlist dlist[], int nframes,
- int nangles, const char *grpname, int multiplicity[],
- real *time, gmx_bool bRb, real core_frac,
- const gmx_output_env_t *oenv)
+void low_ana_dih_trans(gmx_bool bTrans,
+ const char* fn_trans,
+ gmx_bool bHisto,
+ const char* fn_histo,
+ int maxchi,
+ real** dih,
+ int nlist,
+ t_dlist dlist[],
+ int nframes,
+ int nangles,
+ const char* grpname,
+ int multiplicity[],
+ real* time,
+ gmx_bool bRb,
+ real core_frac,
+ const gmx_output_env_t* oenv)
{
- FILE *fp;
- int *tr_f, *tr_h;
+ FILE* fp;
+ int * tr_f, *tr_h;
char title[256];
int i, j, k, Dih, ntrans;
int cur_bin, new_bin;
real ttime;
- real *rot_occ[NROT];
- int (*calc_bin)(real, int, real);
- real dt;
+ real* rot_occ[NROT];
+ int (*calc_bin)(real, int, real);
+ real dt;
if (1 <= nframes)
{
return;
}
/* Assumes the frames are equally spaced in time */
- dt = (time[nframes-1]-time[0])/(nframes-1);
+ dt = (time[nframes - 1] - time[0]) / (nframes - 1);
/* Analysis of dihedral transitions */
fprintf(stderr, "Now calculating transitions...\n");
}
#else
/* why is all this md rubbish periodic? Remove 360 degree periodicity */
- if ( (dih[i][j] - prev) > M_PI)
+ if ((dih[i][j] - prev) > M_PI)
{
- dih[i][j] -= 2*M_PI;
+ dih[i][j] -= 2 * M_PI;
}
- else if ( (dih[i][j] - prev) < -M_PI)
+ else if ((dih[i][j] - prev) < -M_PI)
{
- dih[i][j] += 2*M_PI;
+ dih[i][j] += 2 * M_PI;
}
prev = dih[i][j];
mind = std::min(mind, dih[i][j]);
maxd = std::max(maxd, dih[i][j]);
- if ( (maxd - mind) > 2*M_PI/3) /* or 120 degrees, assuming */
- { /* multiplicity 3. Not so general.*/
+ if ((maxd - mind) > 2 * M_PI / 3) /* or 120 degrees, assuming */
+ { /* multiplicity 3. Not so general.*/
tr_f[j]++;
tr_h[i]++;
maxd = mind = dih[i][j]; /* get ready for next transition */
fprintf(stderr, "Total number of transitions: %10d\n", ntrans);
if (ntrans > 0)
{
- ttime = (dt*nframes*nangles)/ntrans;
+ ttime = (dt * nframes * nangles) / ntrans;
fprintf(stderr, "Time between transitions: %10.3f ps\n", ttime);
}
* based on fn histogramming in g_chi. diff roles for i and j here */
j = 0;
- for (Dih = 0; (Dih < NONCHI+maxchi); Dih++)
+ for (Dih = 0; (Dih < NONCHI + maxchi); Dih++)
{
for (i = 0; (i < nlist); i++)
{
- if (((Dih < edOmega) ) ||
- ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i])))) ||
- ((Dih > edOmega) && (dlist[i].atm.Cn[Dih-NONCHI+3] != -1)))
+ if (((Dih < edOmega)) || ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i]))))
+ || ((Dih > edOmega) && (dlist[i].atm.Cn[Dih - NONCHI + 3] != -1)))
{
/* grs debug printf("Not OK? i %d j %d Dih %d \n", i, j, Dih) ; */
dlist[i].ntr[Dih] = tr_h[j];
{
tr_f[tr_h[i]]++;
}
- for (j = nframes; ((tr_f[j-1] == 0) && (j > 0)); j--)
- {
- ;
- }
+ for (j = nframes; ((tr_f[j - 1] == 0) && (j > 0)); j--) {}
- ttime = dt*nframes;
+ ttime = dt * nframes;
if (bHisto)
{
sprintf(title, "Transition time: %s", grpname);
fp = xvgropen(fn_histo, title, "Time (ps)", "#", oenv);
- for (i = j-1; (i > 0); i--)
+ for (i = j - 1; (i > 0); i--)
{
if (tr_f[i] != 0)
{
- fprintf(fp, "%10.3f %10d\n", ttime/i, tr_f[i]);
+ fprintf(fp, "%10.3f %10d\n", ttime / i, tr_f[i]);
}
}
xvgrclose(fp);
{
sfree(rot_occ[k]);
}
-
}
-void mk_multiplicity_lookup (int *multiplicity, int maxchi,
- int nlist, t_dlist dlist[], int nangles)
+void mk_multiplicity_lookup(int* multiplicity, int maxchi, int nlist, t_dlist dlist[], int nangles)
{
/* new by grs - for dihedral j (as in dih[j]) get multiplicity from dlist
* and store in multiplicity[j]
char name[4];
j = 0;
- for (Dih = 0; (Dih < NONCHI+maxchi); Dih++)
+ for (Dih = 0; (Dih < NONCHI + maxchi); Dih++)
{
for (i = 0; (i < nlist); i++)
{
std::strncpy(name, dlist[i].name, 3);
name[3] = '\0';
- if (((Dih < edOmega) ) ||
- ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i])))) ||
- ((Dih > edOmega) && (dlist[i].atm.Cn[Dih-NONCHI+3] != -1)))
+ if (((Dih < edOmega)) || ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i]))))
+ || ((Dih > edOmega) && (dlist[i].atm.Cn[Dih - NONCHI + 3] != -1)))
{
/* default - we will correct the rest below */
multiplicity[j] = 3;
}
/* dihedrals to aromatic rings, COO, CONH2 or guanidinium are 2fold*/
- if (Dih > edOmega && (dlist[i].atm.Cn[Dih-NONCHI+3] != -1))
+ if (Dih > edOmega && (dlist[i].atm.Cn[Dih - NONCHI + 3] != -1))
{
- if ( ((std::strstr(name, "PHE") != nullptr) && (Dih == edChi2)) ||
- ((std::strstr(name, "TYR") != nullptr) && (Dih == edChi2)) ||
- ((std::strstr(name, "PTR") != nullptr) && (Dih == edChi2)) ||
- ((std::strstr(name, "TRP") != nullptr) && (Dih == edChi2)) ||
- ((std::strstr(name, "HIS") != nullptr) && (Dih == edChi2)) ||
- ((std::strstr(name, "GLU") != nullptr) && (Dih == edChi3)) ||
- ((std::strstr(name, "ASP") != nullptr) && (Dih == edChi2)) ||
- ((std::strstr(name, "GLN") != nullptr) && (Dih == edChi3)) ||
- ((std::strstr(name, "ASN") != nullptr) && (Dih == edChi2)) ||
- ((std::strstr(name, "ARG") != nullptr) && (Dih == edChi4)) )
+ if (((std::strstr(name, "PHE") != nullptr) && (Dih == edChi2))
+ || ((std::strstr(name, "TYR") != nullptr) && (Dih == edChi2))
+ || ((std::strstr(name, "PTR") != nullptr) && (Dih == edChi2))
+ || ((std::strstr(name, "TRP") != nullptr) && (Dih == edChi2))
+ || ((std::strstr(name, "HIS") != nullptr) && (Dih == edChi2))
+ || ((std::strstr(name, "GLU") != nullptr) && (Dih == edChi3))
+ || ((std::strstr(name, "ASP") != nullptr) && (Dih == edChi2))
+ || ((std::strstr(name, "GLN") != nullptr) && (Dih == edChi3))
+ || ((std::strstr(name, "ASN") != nullptr) && (Dih == edChi2))
+ || ((std::strstr(name, "ARG") != nullptr) && (Dih == edChi4)))
{
multiplicity[j] = 2;
}
}
if (j < nangles)
{
- fprintf(stderr, "WARNING: not all dihedrals found in topology (only %d out of %d)!\n",
- j, nangles);
+ fprintf(stderr, "WARNING: not all dihedrals found in topology (only %d out of %d)!\n", j, nangles);
}
/* Check for remaining dihedrals */
for (; (j < nangles); j++)
{
multiplicity[j] = 3;
}
-
}
-void mk_chi_lookup (int **lookup, int maxchi,
- int nlist, t_dlist dlist[])
+void mk_chi_lookup(int** lookup, int maxchi, int nlist, t_dlist dlist[])
{
/* by grs. should rewrite everything to use this. (but haven't,
j = 0;
/* NONCHI points to chi1, therefore we have to start counting there. */
- for (Dih = NONCHI; (Dih < NONCHI+maxchi); Dih++)
+ for (Dih = NONCHI; (Dih < NONCHI + maxchi); Dih++)
{
for (i = 0; (i < nlist); i++)
{
Chi = Dih - NONCHI;
- if (((Dih < edOmega) ) ||
- ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i])))) ||
- ((Dih > edOmega) && (dlist[i].atm.Cn[Dih-NONCHI+3] != -1)))
+ if (((Dih < edOmega)) || ((Dih == edOmega) && (has_dihedral(edOmega, &(dlist[i]))))
+ || ((Dih > edOmega) && (dlist[i].atm.Cn[Dih - NONCHI + 3] != -1)))
{
/* grs debug printf("Not OK? i %d j %d Dih %d \n", i, j, Dih) ; */
if (Dih > edOmega)
}
}
}
-
}
-void get_chi_product_traj (real **dih, int nframes, int nlist,
- int maxchi, t_dlist dlist[], real time[],
- int **lookup, int *multiplicity, gmx_bool bRb, gmx_bool bNormalize,
- real core_frac, gmx_bool bAll, const char *fnall,
- const gmx_output_env_t *oenv)
+void get_chi_product_traj(real** dih,
+ int nframes,
+ int nlist,
+ int maxchi,
+ t_dlist dlist[],
+ real time[],
+ int** lookup,
+ int* multiplicity,
+ gmx_bool bRb,
+ gmx_bool bNormalize,
+ real core_frac,
+ gmx_bool bAll,
+ const char* fnall,
+ const gmx_output_env_t* oenv)
{
gmx_bool bRotZero, bHaveChi = FALSE;
int accum = 0, index, i, j, k, Xi, n, b;
- real *chi_prtrj;
- int *chi_prhist;
+ real* chi_prtrj;
+ int* chi_prhist;
int nbin;
- FILE *fp, *fpall;
+ FILE * fp, *fpall;
char hisfile[256], histitle[256], *namept;
- int (*calc_bin)(real, int, real);
+ int (*calc_bin)(real, int, real);
/* Analysis of dihedral transitions */
fprintf(stderr, "Now calculating Chi product trajectories...\n");
if (index >= 0)
{
n = multiplicity[index];
- nbin = n*nbin;
+ nbin = n * nbin;
}
}
nbin += 1; /* for the "zero rotamer", outside the core region */
else
{
chi_prtrj[j] = accum;
- if (accum+1 > nbin)
+ if (accum + 1 > nbin)
{
- nbin = accum+1;
+ nbin = accum + 1;
}
}
}
{
if (bNormalize)
{
- fprintf(fp, "%5d %10g\n", k, (1.0*chi_prhist[k])/nframes);
+ fprintf(fp, "%5d %10g\n", k, (1.0 * chi_prhist[k]) / nframes);
}
else
{
{
if (bNormalize)
{
- fprintf(fpall, " %10g", (1.0*chi_prhist[k])/nframes);
+ fprintf(fpall, " %10g", (1.0 * chi_prhist[k]) / nframes);
}
else
{
sfree(chi_prtrj);
xvgrclose(fpall);
fprintf(stderr, "\n");
-
}
-void calc_distribution_props(int nh, const int histo[], real start,
- int nkkk, t_karplus kkk[],
- real *S2)
+void calc_distribution_props(int nh, const int histo[], real start, int nkkk, t_karplus kkk[], real* S2)
{
real d, dc, ds, c1, c2, tdc, tds;
real fac, ang, invth, Jc;
{
gmx_fatal(FARGS, "No points in histogram (%s, %d)", __FILE__, __LINE__);
}
- fac = 2*M_PI/nh;
+ fac = 2 * M_PI / nh;
/* Compute normalisation factor */
th = 0;
{
th += histo[j];
}
- invth = 1.0/th;
+ invth = 1.0 / th;
for (i = 0; (i < nkkk); i++)
{
kkk[i].Jc = 0;
kkk[i].Jcsig = 0;
}
- tdc = 0; tds = 0;
+ tdc = 0;
+ tds = 0;
for (j = 0; (j < nh); j++)
{
- d = invth*histo[j];
- ang = j*fac-start;
- c1 = std::cos(ang);
- dc = d*c1;
- ds = d*std::sin(ang);
+ d = invth * histo[j];
+ ang = j * fac - start;
+ c1 = std::cos(ang);
+ dc = d * c1;
+ ds = d * std::sin(ang);
tdc += dc;
tds += ds;
for (i = 0; (i < nkkk); i++)
{
- c1 = std::cos(ang+kkk[i].offset);
- c2 = c1*c1;
- Jc = (kkk[i].A*c2 + kkk[i].B*c1 + kkk[i].C);
- kkk[i].Jc += histo[j]*Jc;
- kkk[i].Jcsig += histo[j]*gmx::square(Jc);
+ c1 = std::cos(ang + kkk[i].offset);
+ c2 = c1 * c1;
+ Jc = (kkk[i].A * c2 + kkk[i].B * c1 + kkk[i].C);
+ kkk[i].Jc += histo[j] * Jc;
+ kkk[i].Jcsig += histo[j] * gmx::square(Jc);
}
}
for (i = 0; (i < nkkk); i++)
{
- kkk[i].Jc /= th;
- kkk[i].Jcsig = std::sqrt(kkk[i].Jcsig/th-gmx::square(kkk[i].Jc));
+ kkk[i].Jc /= th;
+ kkk[i].Jcsig = std::sqrt(kkk[i].Jcsig / th - gmx::square(kkk[i].Jc));
}
- *S2 = tdc*tdc+tds*tds;
+ *S2 = tdc * tdc + tds * tds;
}
-static void calc_angles(struct t_pbc *pbc,
- int n3, int index[], real ang[], rvec x_s[])
+static void calc_angles(struct t_pbc* pbc, int n3, int index[], real ang[], rvec x_s[])
{
int i, ix, t1, t2;
rvec r_ij, r_kj;
for (i = ix = 0; (ix < n3); i++, ix += 3)
{
- ang[i] = bond_angle(x_s[index[ix]], x_s[index[ix+1]], x_s[index[ix+2]],
- pbc, r_ij, r_kj, &costh, &t1, &t2);
+ ang[i] = bond_angle(x_s[index[ix]], x_s[index[ix + 1]], x_s[index[ix + 2]], pbc, r_ij, r_kj,
+ &costh, &t1, &t2);
}
if (debug)
{
- fprintf(debug, "Angle[0]=%g, costh=%g, index0 = %d, %d, %d\n",
- ang[0], costh, index[0], index[1], index[2]);
+ fprintf(debug, "Angle[0]=%g, costh=%g, index0 = %d, %d, %d\n", ang[0], costh, index[0],
+ index[1], index[2]);
pr_rvec(debug, 0, "rij", r_ij, DIM, TRUE);
pr_rvec(debug, 0, "rkj", r_kj, DIM, TRUE);
}
gauche += 1.0;
}
}
- if (trans+gauche > 0)
+ if (trans + gauche > 0)
{
- return trans/(trans+gauche);
+ return trans / (trans + gauche);
}
else
{
}
}
-static void calc_dihs(struct t_pbc *pbc,
- int n4, const int index[], real ang[], rvec x_s[])
+static void calc_dihs(struct t_pbc* pbc, int n4, const int index[], real ang[], rvec x_s[])
{
int i, ix, t1, t2, t3;
rvec r_ij, r_kj, r_kl, m, n;
for (i = ix = 0; (ix < n4); i++, ix += 4)
{
- aaa = dih_angle(x_s[index[ix]], x_s[index[ix+1]], x_s[index[ix+2]],
- x_s[index[ix+3]], pbc,
- r_ij, r_kj, r_kl, m, n,
- &t1, &t2, &t3);
+ aaa = dih_angle(x_s[index[ix]], x_s[index[ix + 1]], x_s[index[ix + 2]], x_s[index[ix + 3]],
+ pbc, r_ij, r_kj, r_kl, m, n, &t1, &t2, &t3);
ang[i] = aaa; /* not taking into account ryckaert bellemans yet */
}
}
-void make_histo(FILE *log,
- int ndata, real data[], int npoints, int histo[],
- real minx, real maxx)
+void make_histo(FILE* log, int ndata, real data[], int npoints, int histo[], real minx, real maxx)
{
double dx;
int i, ind;
}
fprintf(log, "Min data: %10g Max data: %10g\n", minx, maxx);
}
- dx = npoints/(maxx-minx);
+ dx = npoints / (maxx - minx);
if (debug)
{
- fprintf(debug,
- "Histogramming: ndata=%d, nhisto=%d, minx=%g,maxx=%g,dx=%g\n",
- ndata, npoints, minx, maxx, dx);
+ fprintf(debug, "Histogramming: ndata=%d, nhisto=%d, minx=%g,maxx=%g,dx=%g\n", ndata,
+ npoints, minx, maxx, dx);
}
for (i = 0; (i < ndata); i++)
{
- ind = static_cast<int>((data[i]-minx)*dx);
+ ind = static_cast<int>((data[i] - minx) * dx);
if ((ind >= 0) && (ind < npoints))
{
histo[ind]++;
d = 0;
for (i = 0; (i < npoints); i++)
{
- d += dx*histo[i];
+ d += dx * histo[i];
}
if (d == 0)
{
fprintf(stderr, "Empty histogram!\n");
return;
}
- fac = 1.0/d;
+ fac = 1.0 / d;
for (i = 0; (i < npoints); i++)
{
- normhisto[i] = fac*histo[i];
+ normhisto[i] = fac * histo[i];
}
}
-void read_ang_dih(const char *trj_fn,
- gmx_bool bAngles, gmx_bool bSaveAll, gmx_bool bRb, gmx_bool bPBC,
- int maxangstat, int angstat[],
- int *nframes, real **time,
- int isize, int index[],
- real **trans_frac,
- real **aver_angle,
- real *dih[],
- const gmx_output_env_t *oenv)
+void read_ang_dih(const char* trj_fn,
+ gmx_bool bAngles,
+ gmx_bool bSaveAll,
+ gmx_bool bRb,
+ gmx_bool bPBC,
+ int maxangstat,
+ int angstat[],
+ int* nframes,
+ real** time,
+ int isize,
+ int index[],
+ real** trans_frac,
+ real** aver_angle,
+ real* dih[],
+ const gmx_output_env_t* oenv)
{
- struct t_pbc *pbc;
- t_trxstatus *status;
+ struct t_pbc* pbc;
+ t_trxstatus* status;
int i, angind, total, teller;
int nangles, n_alloc;
real t, fraction, pifac, angle;
- real *angles[2];
+ real* angles[2];
matrix box;
- rvec *x;
+ rvec* x;
int cur = 0;
-#define prev (1-cur)
+#define prev (1 - cur)
snew(pbc, 1);
read_first_x(oenv, &status, trj_fn, &t, &x, box);
if (bAngles)
{
- nangles = isize/3;
+ nangles = isize / 3;
pifac = M_PI;
}
else
{
- nangles = isize/4;
- pifac = 2.0*M_PI;
+ nangles = isize / 4;
+ pifac = 2.0 * M_PI;
}
snew(angles[cur], nangles);
snew(angles[prev], nangles);
{
if (angles[cur][i] <= 0.0)
{
- angles[cur][i] += 2*M_PI;
+ angles[cur][i] += 2 * M_PI;
}
}
}
{
for (i = 0; (i < nangles); i++)
{
- real dd = angles[cur][i];
+ real dd = angles[cur][i];
angles[cur][i] = std::atan2(std::sin(dd), std::cos(dd));
}
}
{
while (angles[cur][i] <= angles[prev][i] - M_PI)
{
- angles[cur][i] += 2*M_PI;
+ angles[cur][i] += 2 * M_PI;
}
while (angles[cur][i] > angles[prev][i] + M_PI)
{
- angles[cur][i] -= 2*M_PI;
+ angles[cur][i] -= 2 * M_PI;
}
}
}
{
if (!bAngles && i > 0)
{
- real diffa = angles[cur][i] - angles[cur][i-1];
+ real diffa = angles[cur][i] - angles[cur][i - 1];
diffa = correctRadianAngleRange(diffa);
- angles[cur][i] = angles[cur][i-1] + diffa;
+ angles[cur][i] = angles[cur][i - 1] + diffa;
}
aa = aa + angles[cur][i];
angle = angles[cur][i];
if (!bAngles)
{
- angle = correctRadianAngleRange(angle);
+ angle = correctRadianAngleRange(angle);
angle += M_PI;
}
/* Update the distribution histogram */
- angind = gmx::roundToInt((angle*maxangstat)/pifac);
+ angind = gmx::roundToInt((angle * maxangstat) / pifac);
if (angind == maxangstat)
{
angind = 0;
}
- if ( (angind < 0) || (angind >= maxangstat) )
+ if ((angind < 0) || (angind >= maxangstat))
{
/* this will never happen */
- gmx_fatal(FARGS, "angle (%f) index out of range (0..%d) : %d\n",
- angle, maxangstat, angind);
+ gmx_fatal(FARGS, "angle (%f) index out of range (0..%d) : %d\n", angle, maxangstat, angind);
}
angstat[angind]++;
}
/* average over all angles */
- aa = correctRadianAngleRange(aa/nangles);
+ aa = correctRadianAngleRange(aa / nangles);
(*aver_angle)[teller] = (aa);
/* this copies all current dih. angles to dih[i], teller is frame */
/* Increment loop counter */
teller++;
- }
- while (read_next_x(oenv, status, &t, x, box));
+ } while (read_next_x(oenv, status, &t, x, box));
close_trx(status);
sfree(x);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff