From c8a82a10a403a5e8efc9e83ee36f5d6d35ab639e Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Thu, 8 Jan 2009 17:50:44 +0100
Subject: [PATCH] implemented sphere insertion

---
 mdrun.c | 54 ++++++++++++++++++++++++++++++++++++++++++------------
 mdrun.h |  5 +++--
 2 files changed, 45 insertions(+), 14 deletions(-)

diff --git a/mdrun.c b/mdrun.c
index 07333ab..34807e7 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -550,19 +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;
@@ -765,7 +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;
@@ -774,6 +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;
@@ -825,6 +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);
diff --git a/mdrun.h b/mdrun.h
index fad1f62..3f2c6ec 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -134,8 +134,9 @@ typedef struct s_insert_mixed_atoms_params {
 } t_insert_mixed_atoms_params;
 
 #define INS_TOTAL				0x01
-#define INS_REGION				0x02
-#define INS_POS					0x03
+#define INS_RECT				0x02
+#define INS_SPHERE				0x03
+#define INS_POS					0x04
 
 typedef struct s_continue_params {
 	int runs;
-- 
2.39.2