optional elment and brand type in fill cmd now

diff --git a/mdrun.c b/mdrun.c
index dd8679eb806f6af6ec433d5a646a055f71b55be5..17ce2776544d765276f48a68eae4ffc11328f2f9 100644 (file)
--- 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 953ec0d25a7c122b9850cdabdaa6c0a844d573c9..71c4d83d36ef95e67b17ef7e5d6c7c89349427b2 100644 (file)
--- 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