X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.c;h=bd045feb705b51a2ca0905c7a1aeb42bb19b6a3c;hb=55d034d62eaf9974c43436757d364ae7ec98d1a6;hp=b2e67f371810946b5c4b67b82e6a03caab311dfe;hpb=7cc8f9c36d213de44dd64aed29d0e76a3a0b580d;p=physik%2Fposic.git

diff --git a/mdrun.c b/mdrun.c
index b2e67f3..bd045fe 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -90,6 +90,9 @@ int add_stage(t_mdrun *mdrun,u8 type,void *params) {
 	t_stage *stage;
 
 	switch(type) {
+		case STAGE_DISPLACE_ATOM:
+			psize=sizeof(t_displace_atom_params);
+			break;
 		case STAGE_INSERT_ATOMS:
 			psize=sizeof(t_insert_atoms_params);
 			break;
@@ -142,6 +145,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 	int wcnt;
 	int i,o;
 
+	t_displace_atom_params dap;
 	t_insert_atoms_params iap;
 	t_continue_params cp;
 	t_anneal_params ap;
@@ -368,7 +372,14 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 			mdrun->visualize=atoi(word[1]);
 		else if(!strncmp(word[0],"stage",5)) {
 			// for every stage line, add a stage
-			if(!strncmp(word[1],"ins_atoms",9)) {
+			if(!strncmp(word[1],"displace",8)) {
+				dap.nr=atoi(word[2]);	
+				dap.dx=atof(word[3]);
+				dap.dy=atof(word[4]);
+				dap.dz=atof(word[5]);
+				add_stage(mdrun,STAGE_DISPLACE_ATOM,&dap);
+			}
+			else if(!strncmp(word[1],"ins_atoms",9)) {
 				iap.ins_steps=atoi(word[2]);
 				iap.ins_atoms=atoi(word[3]);
 				iap.element=atoi(word[4]);
@@ -494,6 +505,23 @@ int check_temperature(t_moldyn *moldyn,t_mdrun *mdrun) {
 	return TRUE;
 }
 
+int displace_atom(t_moldyn *moldyn,t_mdrun *mdrun) {
+
+	t_displace_atom_params *dap;
+	t_stage *stage;
+	t_atom *atom;
+
+	stage=mdrun->stage.current->data;
+	dap=stage->params;
+
+	atom=&(moldyn->atom[dap->nr]);
+	atom->r.x+=dap->dx;
+	atom->r.y+=dap->dy;
+	atom->r.z+=dap->dz;
+
+	return 0;
+}
+
 int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 
 	t_insert_atoms_params *iap;
@@ -742,6 +770,11 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 		
 		/* stage specific stuff */
 		switch(stage->type) {
+			case STAGE_DISPLACE_ATOM:
+				stage_print("  -> displace atom\n\n");
+				displace_atom(moldyn,mdrun);
+				change_stage=TRUE;
+				break;
 			case STAGE_INSERT_ATOMS:
 				stage_print("  -> insert atoms\n\n");
 				iap=stage->params;
@@ -751,7 +784,7 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 				}
 				insert_atoms(moldyn,mdrun);
 				iap->cnt_steps+=1;
-					break;
+				break;
 			case STAGE_CONTINUE:
 				stage_print("  -> continue\n\n");
 				if(stage->executed==TRUE) {
@@ -760,7 +793,7 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 				}
 				cp=stage->params;
 				steps=cp->runs;
-					break;
+				break;
 			case STAGE_ANNEAL:
 				stage_print("  -> anneal\n\n");
 				ap=stage->params;