From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 12 Jan 2010 16:39:09 +0000 (+0100)
Subject: added RELPOS (insert) and TAG (aattr) feature
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=e6ca71aa985ab3c6885784e0cd1b8141672902fb;p=physik%2Fposic.git

added RELPOS (insert) and TAG (aattr) feature
---

diff --git a/mdrun.c b/mdrun.c
index 062224b..29e5e48 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -422,6 +422,8 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 					case 'e':
 						cap.type|=CHAATTR_ELEMENT;
 						break;
+					case 'n':
+						cap.type|=CHAATTR_NUMBER;
 					default:
 						break;
 				}
@@ -440,6 +442,10 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 				cap.element=atoi(word[i]);
 				i+=1;
 			}
+			if(cap.type&CHAATTR_NUMBER) {
+				cap.element=atoi(word[i]);
+				i+=1;
+			}
 			for(o=0;o<strlen(word[i]);o++) {
 				switch(word[i][o]) {
 					case 'b':
@@ -591,6 +597,12 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 						iap.y0=atof(word[9]);
 						iap.z0=atof(word[10]);
 						break;
+					case 'P':
+						iap.type=INS_RELPOS;
+						iap.x0=atof(word[8]);
+						iap.y0=atof(word[9]);
+						iap.z0=atof(word[10]);
+						break;
 					case 'r':
 						switch(word[8][0]) {
 
@@ -896,6 +908,7 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 			cr_check=TRUE;
 			break;
 		case INS_POS:
+		case INS_RELPOS:
 			x0=iap->x0;
 			y0=iap->y0;
 			z0=iap->z0;
@@ -911,7 +924,7 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 	while(cnt<iap->ins_atoms) {
 		run=1;
 		while(run) {
-			if(iap->type!=INS_POS) {
+			if((iap->type!=INS_POS)&&(iap->type!=INS_RELPOS)) {
 				r.x=rand_get_double(&(moldyn->random))*x;
 				r.y=rand_get_double(&(moldyn->random))*y;
 				r.z=rand_get_double(&(moldyn->random))*z;
@@ -921,9 +934,16 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 				r.y=0.0;
 				r.z=0.0;
 			}
-			r.x+=x0;
-			r.y+=y0;
-			r.z+=z0;
+			if(iap->type==INS_RELPOS) {
+				r.x+=x0*mdrun->lc;
+				r.y+=y0*mdrun->lc;
+				r.z+=z0*mdrun->lc;
+			}
+			else {
+				r.x+=x0;
+				r.y+=y0;
+				r.z+=z0;
+			}
 			// offset
 			if(iap->type!=INS_TOTAL) {
 				r.x+=o;
@@ -1102,6 +1122,10 @@ int chaatr(t_moldyn *moldyn,t_mdrun *mdrun) {
 			if(cap->element!=atom->element)
 				continue;
 		}
+		if(cap->type&CHAATTR_NUMBER) {
+			if(cap->element!=atom->tag)
+				continue;
+		}
 		if(cap->type&CHAATTR_REGION) {
 			if(cap->x0>atom->r.x)
 				continue;
diff --git a/mdrun.h b/mdrun.h
index 102d00e..0a5ceab 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -150,6 +150,7 @@ typedef struct s_insert_mixed_atoms_params {
 #define INS_RECT				0x02
 #define INS_SPHERE				0x03
 #define INS_POS					0x04
+#define INS_RELPOS				0x05
 
 typedef struct s_continue_params {
 	int runs;
@@ -173,6 +174,7 @@ typedef struct s_chaattr_params {
 #define CHAATTR_TOTALV				0x01
 #define CHAATTR_REGION				0x02
 #define CHAATTR_ELEMENT				0x04
+#define CHAATTR_NUMBER				0x08
 
 typedef struct s_chsattr_params {
 	u8 type;