X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.c;h=34807e76bd76f646f5d587705d09ce0e05840614;hb=1965279af348fbb9b69459d01516bbcd52b6f240;hp=d0636939c17b68ac6d9f0206b95b076d023aa158;hpb=dfb47bde6bf974d1b231048ec8bcda712404ccc1;p=physik%2Fposic.git

diff --git a/mdrun.c b/mdrun.c
index d063693..34807e7 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -161,7 +161,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 	char error[128];
 	char line[128];
 	char *wptr;
-	char word[16][64];
+	char word[32][64];
 	int wcnt;
 	int i,o;
 
@@ -293,6 +293,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 			fp.lattice=mdrun->lattice;
 			fp.p_params.type=0;
 			fp.d_params.type=0;
+			fp.d_params.stype=0;
 			// parse fill command
 			i=1;
 			while(i<wcnt) {
@@ -549,19 +550,32 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 						iap.z0=atof(word[10]);
 						break;
 					case 'r':
-						if(word[8][0]=='t') {
+						switch(word[8][0]) {
+
+						case 't':
 							iap.type=INS_TOTAL;
 							iap.cr=atof(word[9]);
-						}
-						else {
-							iap.type=INS_REGION;
-							iap.x0=atof(word[8]);
-							iap.y0=atof(word[9]);
-							iap.z0=atof(word[10]);
-							iap.x1=atof(word[11]);
-							iap.y1=atof(word[12]);
-							iap.z1=atof(word[13]);
-							iap.cr=atof(word[14]);
+							break;
+						case 'r':
+							iap.type=INS_RECT;
+							iap.x0=atof(word[9]);
+							iap.y0=atof(word[10]);
+							iap.z0=atof(word[11]);
+							iap.x1=atof(word[12]);
+							iap.y1=atof(word[13]);
+							iap.z1=atof(word[14]);
+							iap.cr=atof(word[15]);
+							break;
+						case 's':
+							iap.type=INS_SPHERE;
+							iap.x0=atof(word[9]);
+							iap.y0=atof(word[10]);
+							iap.z0=atof(word[11]);
+							iap.x1=atof(word[12]);
+							iap.cr=atof(word[13]);
+							break;
+						default:
+							break;
 						}
 					default:
 						break;
@@ -764,7 +778,7 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 			z0=-z/2.0;
 			cr_check=TRUE;
 			break;
-		case INS_REGION:
+		case INS_RECT:
 			x=iap->x1-iap->x0;
 			x0=iap->x0;
 			y=iap->y1-iap->y0;
@@ -773,6 +787,15 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 			z0=iap->z0;
 			cr_check=TRUE;
 			break;
+		case INS_SPHERE:
+			x=2.0*iap->x1;
+			x0=iap->x0-iap->x1;
+			y=x;
+			y0=iap->y0-iap->x1;
+			z=x;
+			z0=iap->z0-iap->x1;
+			cr_check=TRUE;
+			break;
 		case INS_POS:
 			x0=iap->x0;
 			y0=iap->y0;
@@ -824,6 +847,14 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 						dmin=d;
 				}
 			}
+			if(iap->type==INS_SPHERE) {
+				if((r.x-iap->x0)*(r.x-iap->x0)+
+				   (r.y-iap->y0)*(r.y-iap->y0)+
+				   (r.z-iap->z0)*(r.z-iap->z0)>
+				   (iap->x1*iap->x1)) {
+					run=1;
+				}
+			}
 		}
 		add_atom(moldyn,iap->element,
 		         iap->brand,iap->attr,&r,&v);