X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.c;h=17ce2776544d765276f48a68eae4ffc11328f2f9;hb=94ddbad8d315e02d81e20a62560f2e67b4bae115;hp=58999011b8a6acf9ac77b08988e47d47e84d203f;hpb=3de2d654be3a4c430261798edbe7c17201e4f366;p=physik%2Fposic.git

diff --git a/mdrun.c b/mdrun.c
index 5899901..17ce277 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -17,6 +17,11 @@
 #include "potentials/tersoff.h"
 #endif
 
+/* pse */
+#define PSE_MASS
+#include "pse.h"
+#undef PSE_MASS
+
 #define ME	"[mdrun]"
 
 /*
@@ -279,6 +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
@@ -1150,13 +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: