#include "potentials/tersoff.h"
#endif
+/* pse */
+#define PSE_MASS
+#include "pse.h"
+#undef PSE_MASS
+
#define ME "[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
ap.count=0;
ap.runs=atoi(word[2]);
ap.dt=atof(word[3]);
+ ap.interval=atoi(word[4]);
add_stage(mdrun,STAGE_ANNEAL,&ap);
}
else if(!strncmp(word[1],"set_temp",8)) {
set_temperature(moldyn,
moldyn->t_ref+ap->dt);
ap->count+=1;
+ steps=ap->interval;
break;
case STAGE_CHAATTR:
stage_print(" -> change atom attributes\n\n");
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: