From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 25 Aug 2008 13:17:00 +0000 (+0200)
Subject: added interval for anneal stage
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=3de2d654be3a4c430261798edbe7c17201e4f366;p=physik%2Fposic.git

added interval for anneal stage
---

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 {