From 178c8db507cf9133965c59714132d59ec635c3a9 Mon Sep 17 00:00:00 2001 From: Mark Abraham Date: Thu, 24 Jul 2014 16:34:04 +0200 Subject: [PATCH] Converted md_support.c to C++ Removed some unused variables. Converted min to std::min. Added some static_cast to keep gcc-4.1 happy. Change-Id: I45823c40a0058a74469d8da1f95a0c65fe6c602c --- .../mdlib/{md_support.c => md_support.cpp} | 21 +++++++++---------- 1 file changed, 10 insertions(+), 11 deletions(-) rename src/gromacs/mdlib/{md_support.c => md_support.cpp} (98%) diff --git a/src/gromacs/mdlib/md_support.c b/src/gromacs/mdlib/md_support.cpp similarity index 98% rename from src/gromacs/mdlib/md_support.c rename to src/gromacs/mdlib/md_support.cpp index 52e43a437c..2883d6a1b7 100644 --- a/src/gromacs/mdlib/md_support.c +++ b/src/gromacs/mdlib/md_support.cpp @@ -34,6 +34,9 @@ * To help us fund GROMACS development, we humbly ask that you cite * the research papers on the package. Check out http://www.gromacs.org. */ + +#include + #include "config.h" #include "typedefs.h" @@ -88,7 +91,7 @@ gmx_int64_t get_multisim_nsteps(const t_commrec *cr, if (steps_out >= 0 && steps_out < nsteps) { char strbuf[255]; - snprintf(strbuf, 255, "Will stop simulation %%d after %s steps (another simulation will end then).\n", "%"GMX_PRId64); + snprintf(strbuf, 255, "Will stop simulation %%d after %s steps (another simulation will end then).\n", "%" GMX_PRId64); fprintf(stderr, strbuf, cr->ms->sim, steps_out); } } @@ -117,7 +120,7 @@ int multisim_min(const gmx_multisim_t *ms, int nmin, int n) { if (bEqual) { - nmin = min(nmin, buf[0]); + nmin = std::min(nmin, buf[0]); } else { @@ -292,13 +295,12 @@ void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inpu int i, gsi; real gs_buf[eglsNR]; tensor corr_vir, corr_pres; - gmx_bool bEner, bPres, bTemp, bVV; - gmx_bool bRerunMD, bStopCM, bGStat, bIterate, + gmx_bool bEner, bPres, bTemp; + gmx_bool bStopCM, bGStat, bIterate, bFirstIterate, bReadEkin, bEkinAveVel, bScaleEkin, bConstrain; - real ekin, temp, prescorr, enercorr, dvdlcorr, dvdl_ekin; + real prescorr, enercorr, dvdlcorr, dvdl_ekin; /* translate CGLO flags to gmx_booleans */ - bRerunMD = flags & CGLO_RERUNMD; bStopCM = flags & CGLO_STOPCM; bGStat = flags & CGLO_GSTAT; @@ -535,7 +537,7 @@ void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD, { /* find out between which two value of lambda we should be */ frac = (step*fepvals->delta_lambda); - fep_state = floor(frac*fepvals->n_lambda); + fep_state = static_cast(floor(frac*fepvals->n_lambda)); /* interpolate between this state and the next */ /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */ frac = (frac*fepvals->n_lambda)-fep_state; @@ -563,7 +565,7 @@ void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD, frac = (step*fepvals->delta_lambda); if (fepvals->n_lambda > 0) { - fep_state = floor(frac*fepvals->n_lambda); + fep_state = static_cast(floor(frac*fepvals->n_lambda)); /* interpolate between this state and the next */ /* this assumes that the initial lambda corresponds to lambda==0, which is verified in grompp */ frac = (frac*fepvals->n_lambda)-fep_state; @@ -751,11 +753,8 @@ void check_ir_old_tpx_versions(t_commrec *cr, FILE *fplog, void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr, gmx_bool *bNotLastFrame) { - gmx_bool bAlloc; rvec *xp, *vp; - bAlloc = (fr->natoms == 0); - if (MASTER(cr) && !*bNotLastFrame) { fr->natoms = -1; -- 2.22.0