added interval for anneal stage

diff --git a/mdrun.c b/mdrun.c
index b5abe87ed61b6a8a8e782e07f565e1c20e735a05..58999011b8a6acf9ac77b08988e47d47e84d203f 100644 (file)
--- 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 90300726b409d0ce017db75d15fd5860b099375a..953ec0d25a7c122b9850cdabdaa6c0a844d573c9 100644 (file)
--- 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 {