added partition support in create_lattice function

[physik/posic.git] / mdrun.c

diff --git a/mdrun.c b/mdrun.c
index 17ce277..83f501c 100644 (file)
--- a/mdrun.c
+++ b/mdrun.c
@@ -1166,24 +1166,24 @@ int main(int argc,char **argv) {
                        create_lattice(&moldyn,FCC,mdrun.lc,mdrun.fill_element,
                                       mdrun.m1,DEFAULT_ATOM_ATTR,
                                        mdrun.fill_brand,mdrun.lx,
-                                      mdrun.ly,mdrun.lz,NULL);
+                                      mdrun.ly,mdrun.lz,NULL,0,NULL);
                        break;
                case DIAMOND:
                        create_lattice(&moldyn,DIAMOND,mdrun.lc,
                                        mdrun.fill_element,
                                       mdrun.m1,DEFAULT_ATOM_ATTR,
                                        mdrun.fill_brand,mdrun.lx,
-                                      mdrun.ly,mdrun.lz,NULL);
+                                      mdrun.ly,mdrun.lz,NULL,0,NULL);
                        break;
                case ZINCBLENDE:
                        o.x=0.5*0.25*mdrun.lc; o.y=o.x; o.z=o.x;
                        create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element1,
                                       mdrun.m1,DEFAULT_ATOM_ATTR,0,mdrun.lx,
-                                      mdrun.ly,mdrun.lz,&o);
+                                      mdrun.ly,mdrun.lz,&o,0,NULL);
                        o.x+=0.25*mdrun.lc; o.y=o.x; o.z=o.x;
                        create_lattice(&moldyn,FCC,mdrun.lc,mdrun.element2,
                                       mdrun.m2,DEFAULT_ATOM_ATTR,1,mdrun.lx,
-                                      mdrun.ly,mdrun.lz,&o);
+                                      mdrun.ly,mdrun.lz,&o,0,NULL);
                        break;
                case NONE:
                        set_nn_dist(&moldyn,mdrun.nnd);