X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fgmxana%2Fgmx_disre.cpp;fp=src%2Fgromacs%2Fgmxana%2Fgmx_disre.c;h=4152803d30ccdd761958aab798ef739f26a94c9a;hb=c3f2d46e4047f0c465f7234b3784a2fa6f02a065;hp=bfe6cfdbeb28c36be7436947984ccda4a47c2b15;hpb=0595b4a4c763a0bc574658992081abf8b0abc3fe;p=alexxy%2Fgromacs.git diff --git a/src/gromacs/gmxana/gmx_disre.c b/src/gromacs/gmxana/gmx_disre.cpp similarity index 92% rename from src/gromacs/gmxana/gmx_disre.c rename to src/gromacs/gmxana/gmx_disre.cpp index bfe6cfdbeb..4152803d30 100644 --- a/src/gromacs/gmxana/gmx_disre.c +++ b/src/gromacs/gmxana/gmx_disre.cpp @@ -36,9 +36,11 @@ */ #include "gmxpre.h" -#include -#include -#include +#include +#include +#include + +#include #include "gromacs/commandline/pargs.h" #include "gromacs/fileio/confio.h" @@ -110,7 +112,7 @@ int tpcomp(const void *a, const void *b) tpa = (t_toppop *)a; tpb = (t_toppop *)b; - return (1e7*(tpb->v-tpa->v)); + return static_cast(1e7*(tpb->v-tpa->v)); } static void add5(int ndr, real viol) @@ -159,7 +161,7 @@ static void check_viol(FILE *log, { t_iatom *forceatoms; int i, j, nat, n, type, nviol, ndr, label; - real ener, rt, mviol, tviol, viol, lam, dvdl, drt; + real rt, mviol, tviol, viol, lam, dvdl, drt; rvec *fshift; static gmx_bool bFirst = TRUE; @@ -208,17 +210,17 @@ static void check_viol(FILE *log, gmx_fatal(FARGS, "ndr = %d, rt_6 = %f", ndr, fcd->disres.Rt_6[0]); } - rt = pow(fcd->disres.Rt_6[0], -1.0/6.0); + rt = std::pow(fcd->disres.Rt_6[0], static_cast(-1.0/6.0)); dr[clust_id].aver1[ndr] += rt; dr[clust_id].aver2[ndr] += sqr(rt); - drt = pow(rt, -3.0); + drt = std::pow(rt, static_cast(-3.0)); dr[clust_id].aver_3[ndr] += drt; dr[clust_id].aver_6[ndr] += fcd->disres.Rt_6[0]; snew(fshift, SHIFTS); - ener = interaction_function[F_DISRES].ifunc(n, &forceatoms[i], forceparams, - (const rvec*)x, f, fshift, - pbc, g, lam, &dvdl, NULL, fcd, NULL); + interaction_function[F_DISRES].ifunc(n, &forceatoms[i], forceparams, + (const rvec*)x, f, fshift, + pbc, g, lam, &dvdl, NULL, fcd, NULL); sfree(fshift); viol = fcd->disres.sumviol; @@ -238,7 +240,7 @@ static void check_viol(FILE *log, { if (index[j] == forceparams[type].disres.label) { - vvindex[j] = pow(fcd->disres.Rt_6[0], -1.0/6.0); + vvindex[j] = std::pow(fcd->disres.Rt_6[0], static_cast(-1.0/6.0)); } } } @@ -325,7 +327,7 @@ static void dump_dump(FILE *log, int ndr, t_dr_stats drs[]) default: gmx_incons("Dumping violations"); } - viol_max = max(viol_max, viol); + viol_max = std::max(viol_max, viol); if (viol > 0) { nviol++; @@ -408,11 +410,11 @@ static void dump_stats(FILE *log, int nsteps, int ndr, t_ilist *disres, drs[i].bCore = is_core(i, isize, index); drs[i].up1 = ip[disres->iatoms[j]].disres.up1; drs[i].r = dr->aver1[i]/nsteps; - drs[i].rT3 = pow(dr->aver_3[i]/nsteps, -1.0/3.0); - drs[i].rT6 = pow(dr->aver_6[i]/nsteps, -1.0/6.0); - drs[i].viol = max(0, drs[i].r-drs[i].up1); - drs[i].violT3 = max(0, drs[i].rT3-drs[i].up1); - drs[i].violT6 = max(0, drs[i].rT6-drs[i].up1); + drs[i].rT3 = std::pow(dr->aver_3[i]/nsteps, static_cast(-1.0/3.0)); + drs[i].rT6 = std::pow(dr->aver_6[i]/nsteps, static_cast(-1.0/6.0)); + drs[i].viol = std::max(0.0, static_cast(drs[i].r-drs[i].up1)); + drs[i].violT3 = std::max(0.0, static_cast(drs[i].rT3-drs[i].up1)); + drs[i].violT6 = std::max(0.0, static_cast(drs[i].rT6-drs[i].up1)); if (atoms) { int j1 = disres->iatoms[j+1]; @@ -484,19 +486,19 @@ static void dump_clust_stats(FILE *fp, int ndr, t_ilist *disres, { gmx_fatal(FARGS, "dr[%d].aver_3[%d] = %f", k, i, dr[k].aver_3[i]); } - drs[i].rT3 = pow(dr[k].aver_3[i]/dr[k].nframes, -1.0/3.0); - drs[i].rT6 = pow(dr[k].aver_6[i]/dr[k].nframes, -1.0/6.0); - drs[i].viol = max(0, drs[i].r-drs[i].up1); - drs[i].violT3 = max(0, drs[i].rT3-drs[i].up1); - drs[i].violT6 = max(0, drs[i].rT6-drs[i].up1); + drs[i].rT3 = std::pow(dr[k].aver_3[i]/dr[k].nframes, static_cast(-1.0/3.0)); + drs[i].rT6 = std::pow(dr[k].aver_6[i]/dr[k].nframes, static_cast(-1.0/6.0)); + drs[i].viol = std::max(0.0, static_cast(drs[i].r-drs[i].up1)); + drs[i].violT3 = std::max(0.0, static_cast(drs[i].rT3-drs[i].up1)); + drs[i].violT6 = std::max(0.0, static_cast(drs[i].rT6-drs[i].up1)); sumV += drs[i].viol; sumVT3 += drs[i].violT3; sumVT6 += drs[i].violT6; - maxV = max(maxV, drs[i].viol); - maxVT3 = max(maxVT3, drs[i].violT3); - maxVT6 = max(maxVT6, drs[i].violT6); + maxV = std::max(maxV, static_cast(drs[i].viol)); + maxVT3 = std::max(maxVT3, static_cast(drs[i].violT3)); + maxVT6 = std::max(maxVT6, static_cast(drs[i].violT6)); } - if (strcmp(clust_name[k], "1000") == 0) + if (std::strcmp(clust_name[k], "1000") == 0) { mmm++; } @@ -530,7 +532,7 @@ static void dump_disre_matrix(const char *fn, t_dr_result *dr, int ndr, int *resnr; int n_res, a_offset, mb, mol, a; t_atoms *atoms; - int iii, i, j, nra, nratoms, tp, ri, rj, index, nlabel, label; + int i, j, nra, nratoms, tp, ri, rj, index, nlabel, label; atom_id ai, aj, *ptr; real **matrix, *t_res, hi, *w_dr, rav, rviol; t_rgb rlo = { 1, 1, 1 }; @@ -615,7 +617,7 @@ static void dump_disre_matrix(const char *fn, t_dr_result *dr, int ndr, rj = resnr[aj]; if (bThird) { - rav = pow(dr->aver_3[i]/nsteps, -1.0/3.0); + rav = std::pow(dr->aver_3[i]/nsteps, static_cast(-1.0/3.0)); } else { @@ -625,11 +627,11 @@ static void dump_disre_matrix(const char *fn, t_dr_result *dr, int ndr, { fprintf(debug, "DR %d, atoms %d, %d, distance %g\n", i, ai, aj, rav); } - rviol = max(0, rav-idef->iparams[tp].disres.up1); + rviol = std::max(static_cast(0.0), rav-idef->iparams[tp].disres.up1); matrix[ri][rj] += w_dr[i]*rviol; matrix[rj][ri] += w_dr[i]*rviol; - hi = max(hi, matrix[ri][rj]); - hi = max(hi, matrix[rj][ri]); + hi = std::max(hi, matrix[ri][rj]); + hi = std::max(hi, matrix[rj][ri]); } }