From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 9 Sep 2008 10:36:06 +0000 (+0200)
Subject: optional elment and brand type in fill cmd now
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=55fd772a75e72968f166743b495ee751a633b305;p=physik%2Fposic.git

optional elment and brand type in fill cmd now
---

diff --git a/mdrun.c b/mdrun.c
index dd8679e..17ce277 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -284,6 +284,14 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 			mdrun->ly=atoi(word[3]);
 			mdrun->lz=atoi(word[4]);
 			mdrun->lc=atof(word[5]);
+			if(wcnt==8) {
+				mdrun->fill_element=atoi(word[6]);
+				mdrun->fill_brand=atoi(word[7]);
+			}
+			else {
+				mdrun->fill_element=mdrun->element1;
+				mdrun->fill_brand=0;
+			}
 		}
 		else if(!strncmp(word[0],"aattr",5)) {
 			// for aatrib line we need a special stage
@@ -1155,13 +1163,16 @@ int main(int argc,char **argv) {
 	set_pbc(&moldyn,mdrun.pbcx,mdrun.pbcy,mdrun.pbcz);
 	switch(mdrun.lattice) {
 		case FCC:
-			create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element1,
-			               mdrun.m1,DEFAULT_ATOM_ATTR,0,mdrun.lx,
+			create_lattice(&moldyn,FCC,mdrun.lc,mdrun.fill_element,
+			               mdrun.m1,DEFAULT_ATOM_ATTR,
+                                       mdrun.fill_brand,mdrun.lx,
 			               mdrun.ly,mdrun.lz,NULL);
 			break;
 		case DIAMOND:
-			create_lattice(&moldyn,DIAMOND,mdrun.lc,mdrun.element1,
-			               mdrun.m1,DEFAULT_ATOM_ATTR,0,mdrun.lx,
+			create_lattice(&moldyn,DIAMOND,mdrun.lc,
+                                       mdrun.fill_element,
+			               mdrun.m1,DEFAULT_ATOM_ATTR,
+                                       mdrun.fill_brand,mdrun.lx,
 			               mdrun.ly,mdrun.lz,NULL);
 			break;
 		case ZINCBLENDE:
diff --git a/mdrun.h b/mdrun.h
index 953ec0d..71c4d83 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -78,6 +78,9 @@ typedef struct s_mdrun {
 	int lz;
 	u8 lattice;				// type of lattice
 
+	int fill_element;
+	u8 fill_brand;
+
 	u8 sattr;				// system attributes
 	double temperature;			// temperature
 	double pressure;			// pressure