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added average feature (needs to get extended)
[physik/posic.git]
/
mdrun.c
diff --git
a/mdrun.c
b/mdrun.c
index
f5acaa1
..
062224b
100644
(file)
--- a/
mdrun.c
+++ b/
mdrun.c
@@
-393,6
+393,14
@@
int mdrun_parse_config(t_mdrun *mdrun) {
continue;
}
continue;
}
+ // offset
+ if(word[i][0]=='o') {
+ fp.o_params.o.x=atof(word[++i])*fp.lc;
+ fp.o_params.o.y=atof(word[++i])*fp.lc;
+ fp.o_params.o.z=atof(word[++i])*fp.lc;
+ fp.o_params.use=1;
+ continue;
+ }
i+=1;
}
add_stage(mdrun,STAGE_FILL,&fp);
i+=1;
}
add_stage(mdrun,STAGE_FILL,&fp);
@@
-1317,7
+1325,8
@@
int mdrun_hook(void *ptr1,void *ptr2) {
fp->lx,fp->ly,fp->lz,
&o,
&(fp->p_params),
fp->lx,fp->ly,fp->lz,
&o,
&(fp->p_params),
- &(fp->d_params));
+ &(fp->d_params),
+ &(fp->o_params));
o.x+=0.25*fp->lc;
o.y=o.x;
o.z=o.x;
o.x+=0.25*fp->lc;
o.y=o.x;
o.z=o.x;
@@
-1328,7
+1337,8
@@
int mdrun_hook(void *ptr1,void *ptr2) {
fp->lx,fp->ly,fp->lz,
&o,
&(fp->p_params),
fp->lx,fp->ly,fp->lz,
&o,
&(fp->p_params),
- &(fp->d_params));
+ &(fp->d_params),
+ &(fp->o_params));
break;
default:
break;
default:
@@
-1341,7
+1351,8
@@
int mdrun_hook(void *ptr1,void *ptr2) {
fp->lx,fp->ly,fp->lz,
NULL,
&(fp->p_params),
fp->lx,fp->ly,fp->lz,
NULL,
&(fp->p_params),
- &(fp->d_params));
+ &(fp->d_params),
+ &(fp->o_params));
break;
}
moldyn_bc_check(moldyn);
break;
}
moldyn_bc_check(moldyn);