From 5d1ad7d623c2e313a82e66bfbc122d24434cb6a1 Mon Sep 17 00:00:00 2001 From: Erik Marklund Date: Tue, 11 May 2010 14:05:12 +0200 Subject: [PATCH] Prettyfied output slightly and made this warning regarding first argument to do_hbac() go away. Erik Marklund --- src/tools/gmx_hbond.c | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/src/tools/gmx_hbond.c b/src/tools/gmx_hbond.c index 4017228f29..133e304dbb 100644 --- a/src/tools/gmx_hbond.c +++ b/src/tools/gmx_hbond.c @@ -2241,7 +2241,7 @@ static void normalizeACF(real *ct, real *gt, int len) /* Changed contact code and added argument R2 * - Erik Marklund, June 29, 2006 */ -static void do_hbac(char *fn,t_hbdata *hb,real aver_nhb,real aver_dist, +static void do_hbac(const char *fn,t_hbdata *hb,real aver_nhb,real aver_dist, int nDump,bool bMerge,bool bContact, real fit_start, real temp,bool R2,real smooth_tail_start, const output_env_t oenv, t_gemParams *params, const char *gemType, int nThreads, @@ -3108,10 +3108,8 @@ int gmx_hbond(int argc,char *argv[]) { "-nthreads", FALSE, etINT, {&nThreads}, "Number of threads used for the parallel loop over autocorrelations. nThreads <= 0 means maximum number of threads. Requires linking with OpenMP. The number of threads is limited by the number of processors (before OpenMP v.3 ) or environment variable OMP_THREAD_LIMIT (OpenMP v.3)"}, #endif -#ifdef HAVE_NN_LOOPS { "-NN", FALSE, etENUM, {NNtype}, - "Do a full all vs all loop and estimsate the interaction energy instead of having a binary existence function for hydrogen bonds."}, -#endif + "HIDDENDo a full all vs all loop and estimsate the interaction energy instead of having a binary existence function for hydrogen bonds. NOT FULLY TESTED YET! DON'T USE IT!"}, { "-gemfit", FALSE, etBOOL, {&bGemFit}, "With -gemainate != none: fit ka and kd to the ACF"}, { "-gemlogstart", FALSE, etREAL, {&logAfterTime}, @@ -3936,6 +3934,7 @@ int gmx_hbond(int argc,char *argv[]) } sfree(hb->per.pHist); sfree(hb->per.p2i); + fprintf(stderr, "...done.\n"); } #ifdef HAVE_NN_LOOPS -- 2.11.4.GIT