X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.c;h=f0edd0bac7546bed88625c1d7a3242a0a2632650;hb=0d2f9a11030dff3583104dac5d4dcb9f040a1327;hp=c30ce5ffffca7738a6e851faa56defd3d27ee6da;hpb=f1645c044d628216b6b77dd899ab0de469a59175;p=physik%2Fposic.git

diff --git a/mdrun.c b/mdrun.c
index c30ce5f..f0edd0b 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -17,11 +17,6 @@
 #include "potentials/tersoff.h"
 #endif
 
-/* pse */
-#define PSE_MASS
-#include "pse.h"
-#undef PSE_MASS
-
 #define ME	"[mdrun]"
 
 /*
@@ -101,6 +96,9 @@ int add_stage(t_mdrun *mdrun,u8 type,void *params) {
 		case STAGE_DEL_ATOMS:
 			psize=sizeof(t_del_atoms_params);
 			break;
+		case STAGE_MODIFY_ATOMS:
+			psize=sizeof(t_modify_atoms_params);
+			break;
 		case STAGE_INSERT_ATOMS:
 			psize=sizeof(t_insert_atoms_params);
 			break;
@@ -169,6 +167,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 	int i,o;
 
 	t_displace_atom_params dap;
+	t_modify_atoms_params map;
 	t_insert_atoms_params iap;
 	t_insert_mixed_atoms_params imp;
 	t_continue_params cp;
@@ -203,6 +202,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 
 		// reset
 		memset(&iap,0,sizeof(t_insert_atoms_params));
+		memset(&map,0,sizeof(t_modify_atoms_params));
 		memset(&imp,0,sizeof(t_insert_mixed_atoms_params));
 		memset(&cp,0,sizeof(t_continue_params));
 		memset(&ap,0,sizeof(t_anneal_params));
@@ -467,7 +467,9 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 			csp.type=0;
 			for(i=1;i<wcnt;i++) {
 				if(!strncmp(word[i],"pctrl",5)) {
-					csp.ptau=0.01/(atof(word[++i])*GPA);
+					csp.ptau=atof(word[++i]);
+					if(csp.ptau>0)
+						csp.ptau=0.01/(csp.ptau*GPA);
 					csp.type|=CHSATTR_PCTRL;
 				}
 				if(!strncmp(word[i],"tctrl",5)) {
@@ -525,6 +527,22 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 				delp.r=atof(word[5]);
 				add_stage(mdrun,STAGE_DEL_ATOMS,&delp);
 			}
+			else if(!strncmp(word[1],"mod_atoms",8)) {
+				i=2;
+				while(i<wcnt) {
+					if(!strncmp(word[i],"t",1)) {
+						map.tag=atoi(word[++i]);
+						i+=1;
+					}
+					if(!strncmp(word[i],"ekin",5)) {
+						map.ekin.x=atof(word[++i])*EV;
+						map.ekin.y=atof(word[++i])*EV;
+						map.ekin.z=atof(word[++i])*EV;
+						i+=1;
+					}
+				}
+				add_stage(mdrun,STAGE_MODIFY_ATOMS,&map);
+			}
 			else if(!strncmp(word[1],"ins_atoms",9)) {
 				iap.ins_steps=atoi(word[2]);
 				iap.ins_atoms=atoi(word[3]);
@@ -770,7 +788,39 @@ int del_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 	}
 
 	return 0;
+}
+
+int modify_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
+
+	t_modify_atoms_params *map;
+	t_stage *stage;
+	t_atom *atom;
+	t_3dvec v;
+	int i;
 
+	atom=moldyn->atom;
+	stage=mdrun->stage.current->data;
+	map=stage->params;
+	v.x=0.0; v.y=0.0; v.z=0.0;
+
+	for(i=0;i<moldyn->count;i++) {
+		if(atom[i].tag==map->tag) {
+			v.x=sqrt(2.0*fabs(map->ekin.x)/atom[i].mass);
+			if(map->ekin.x<0.0)
+				v.x=-v.x;
+			v.y=sqrt(2.0*fabs(map->ekin.y)/atom[i].mass);
+			if(map->ekin.y<0.0)
+				v.y=-v.y;
+			v.z=sqrt(2.0*fabs(map->ekin.z)/atom[i].mass);
+			if(map->ekin.z<0.0)
+				v.z=-v.z;
+			v3_copy(&(atom[i].v),&v);
+			printf("%s atom modified: v = (%f %f %f)\n",
+                               ME,v.x,v.y,v.z);
+		}
+	}	
+
+	return 0;
 }
 
 int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
@@ -902,7 +952,23 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 		printf("%s atom inserted (%d/%d): %f %f %f\n",
 		       ME,(iap->cnt_steps+1)*iap->ins_atoms,
 		       iap->ins_steps*iap->ins_atoms,r.x,r.y,r.z);
-		printf("  -> d2 = %f/%f\n",dmin,iap->cr*iap->cr);
+		printf("  attributes: ");
+		if(iap->attr&ATOM_ATTR_VB)
+			printf("b ");
+		if(iap->attr&ATOM_ATTR_HB)
+			printf("h ");
+		if(iap->attr&ATOM_ATTR_VA)
+			printf("v ");
+		if(iap->attr&ATOM_ATTR_FP)
+			printf("f ");
+		if(iap->attr&ATOM_ATTR_1BP)
+			printf("1 ");
+		if(iap->attr&ATOM_ATTR_2BP)
+			printf("2 ");
+		if(iap->attr&ATOM_ATTR_3BP)
+			printf("3 ");
+		printf("\n");
+		printf("  d2 = %f/%f\n",dmin,iap->cr*iap->cr);
 		cnt+=1;
 	}
 
@@ -1060,13 +1126,13 @@ int chsattr(t_moldyn *moldyn,t_mdrun *mdrun) {
 		if(csp->ptau>0)
 			set_p_scale(moldyn,P_SCALE_BERENDSEN,csp->ptau);
 		else
-			set_p_scale(moldyn,P_SCALE_BERENDSEN,csp->ptau);
+			set_p_scale(moldyn,P_SCALE_NONE,1.0);
 	}
 	if(csp->type&CHSATTR_TCTRL) {
 		if(csp->ttau>0)
 			set_t_scale(moldyn,T_SCALE_BERENDSEN,csp->ttau);
 		else
-			set_t_scale(moldyn,T_SCALE_BERENDSEN,csp->ttau);
+			set_t_scale(moldyn,T_SCALE_NONE,1.0);
 	}
 	if(csp->type&CHSATTR_PRELAX) {
 		if(csp->dp<0)
@@ -1154,6 +1220,11 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 				del_atoms(moldyn,mdrun);
 				change_stage=TRUE;
 				break;
+			case STAGE_MODIFY_ATOMS:
+				stage_print(" -> modify atoms\n\n");
+				modify_atoms(moldyn,mdrun);
+				change_stage=TRUE;
+				break;
 			case STAGE_INSERT_ATOMS:
 				stage_print("  -> insert atoms\n\n");
 				iap=stage->params;