new pse handling

[physik/posic.git] / mdrun.c

diff --git a/mdrun.c b/mdrun.c
index b5abe87..dd8679e 100644 (file)
--- a/mdrun.c
+++ b/mdrun.c
@@ -17,6 +17,11 @@
 #include "potentials/tersoff.h"
 #endif
 
+/* pse */
+#define PSE_MASS
+#include "pse.h"
+#undef PSE_MASS
+
 #define ME     "[mdrun]"
 
 /*
@@ -517,6 +522,7 @@ 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 +1012,7 @@ 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");