From 3de2d654be3a4c430261798edbe7c17201e4f366 Mon Sep 17 00:00:00 2001 From: hackbard Date: Mon, 25 Aug 2008 15:17:00 +0200 Subject: [PATCH] added interval for anneal stage --- mdrun.c | 2 ++ mdrun.h | 1 + 2 files changed, 3 insertions(+) diff --git a/mdrun.c b/mdrun.c index b5abe87..5899901 100644 --- a/mdrun.c +++ b/mdrun.c @@ -517,6 +517,7 @@ int mdrun_parse_config(t_mdrun *mdrun) { ap.count=0; ap.runs=atoi(word[2]); ap.dt=atof(word[3]); + ap.interval=atoi(word[4]); add_stage(mdrun,STAGE_ANNEAL,&ap); } else if(!strncmp(word[1],"set_temp",8)) { @@ -1006,6 +1007,7 @@ int mdrun_hook(void *ptr1,void *ptr2) { set_temperature(moldyn, moldyn->t_ref+ap->dt); ap->count+=1; + steps=ap->interval; break; case STAGE_CHAATTR: stage_print(" -> change atom attributes\n\n"); diff --git a/mdrun.h b/mdrun.h index 9030072..953ec0d 100644 --- a/mdrun.h +++ b/mdrun.h @@ -147,6 +147,7 @@ typedef struct s_anneal_params { int runs; int count; double dt; + int interval; } t_anneal_params; typedef struct s_chaattr_params { -- 2.20.1