X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.c;h=062224b99f65ff80a9b5f97c338ed184e9524538;hb=0723b4e314a1885b68865086788f6d89fb2b7f13;hp=31e5f0a162a9d0d296e4959037bc6a92b3545b52;hpb=beac6be36b6859ff09d1d5c426b762a9fb34c03d;p=physik%2Fposic.git

diff --git a/mdrun.c b/mdrun.c
index 31e5f0a..062224b 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -393,6 +393,14 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 					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);
@@ -1108,7 +1116,9 @@ int chaatr(t_moldyn *moldyn,t_mdrun *mdrun) {
 			if(cap->z1<atom->r.z)
 				continue;
 		}
-		printf("  changing attributes of atom %d (0x%x)\n",i,cap->attr);
+		if(!(cap->type&CHAATTR_TOTALV))
+			printf("  changing attributes of atom %d (0x%x)\n",
+			       i,cap->attr);
 		atom->attr=cap->attr;
 	}
 
@@ -1315,7 +1325,8 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 					               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;
@@ -1326,7 +1337,8 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 					               fp->lx,fp->ly,fp->lz,
 					               &o,
 					               &(fp->p_params),
-					               &(fp->d_params));
+					               &(fp->d_params),
+					               &(fp->o_params));
 					break;
 
 					default:
@@ -1339,7 +1351,8 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 					               fp->lx,fp->ly,fp->lz,
 					               NULL,
 					               &(fp->p_params),
-					               &(fp->d_params));
+					               &(fp->d_params),
+					               &(fp->o_params));
 					break;
 				}
 				moldyn_bc_check(moldyn);