X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=mdrun.c;h=bd70d007ab1f430e031de6b879aface7dd5713f3;hp=34807e76bd76f646f5d587705d09ce0e05840614;hb=a16579f010cb5d53b7bf44e854089019ab9b1df0;hpb=1965279af348fbb9b69459d01516bbcd52b6f240

diff --git a/mdrun.c b/mdrun.c
index 34807e7..bd70d00 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -98,6 +98,9 @@ int add_stage(t_mdrun *mdrun,u8 type,void *params) {
 		case STAGE_DISPLACE_ATOM:
 			psize=sizeof(t_displace_atom_params);
 			break;
+		case STAGE_DEL_ATOMS:
+			psize=sizeof(t_del_atoms_params);
+			break;
 		case STAGE_INSERT_ATOMS:
 			psize=sizeof(t_insert_atoms_params);
 			break;
@@ -175,6 +178,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 	t_set_temp_params stp;
 	t_set_timestep_params stsp;
 	t_fill_params fp;
+	t_del_atoms_params delp;
 
 	/* open config file */
 	fd=open(mdrun->cfile,O_RDONLY);
@@ -207,6 +211,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 		memset(&stp,0,sizeof(t_set_temp_params));
 		memset(&stsp,0,sizeof(t_set_timestep_params));
 		memset(&fp,0,sizeof(t_fill_params));
+		memset(&delp,0,sizeof(t_del_atoms_params));
 
 		// get command + args
 		wcnt=0;
@@ -509,6 +514,13 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 				dap.dz=atof(word[5]);
 				add_stage(mdrun,STAGE_DISPLACE_ATOM,&dap);
 			}
+			else if(!strncmp(word[1],"del_atoms",9)) {
+				delp.o.x=atof(word[2]);
+				delp.o.y=atof(word[3]);
+				delp.o.z=atof(word[4]);
+				delp.r=atof(word[5]);
+				add_stage(mdrun,STAGE_DEL_ATOMS,&delp);
+			}
 			else if(!strncmp(word[1],"ins_atoms",9)) {
 				iap.ins_steps=atoi(word[2]);
 				iap.ins_atoms=atoi(word[3]);
@@ -732,6 +744,31 @@ int displace_atom(t_moldyn *moldyn,t_mdrun *mdrun) {
 	return 0;
 }
 
+int del_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
+
+	t_stage *stage;
+	t_del_atoms_params *delp;
+	int i;
+	t_3dvec dist;
+	
+	stage=mdrun->stage.current->data;
+	delp=stage->params;
+
+	for(i=0;i<moldyn->count;i++) {
+		v3_sub(&dist,&(delp->o),&(moldyn->atom[i].r));
+//printf("%d ----> %f %f %f = %f | %f\n",i,dist.x,dist.y,dist.z,v3_absolute_square(&dist),delp->r*delp->r);
+		if(v3_absolute_square(&dist)<=(delp->r*delp->r)) {
+			del_atom(moldyn,moldyn->atom[i].tag);
+			printf("%s atom deleted: %d %d %d\n",ME,
+                               moldyn->atom[i].tag,moldyn->atom[i].element,
+			       moldyn->atom[i].brand);
+		}
+	}
+
+	return 0;
+
+}
+
 int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 
 	t_insert_atoms_params *iap;
@@ -1108,6 +1145,11 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 				displace_atom(moldyn,mdrun);
 				change_stage=TRUE;
 				break;
+			case STAGE_DEL_ATOMS:
+				stage_print(" -> del atoms\n\n");
+				del_atoms(moldyn,mdrun);
+				change_stage=TRUE;
+				break;
 			case STAGE_INSERT_ATOMS:
 				stage_print("  -> insert atoms\n\n");
 				iap=stage->params;