switch(type) {
case MOLDYN_POTENTIAL_TM:
- moldyn->func1b=tersoff_mult_1bp;
- moldyn->func3b_j1=tersoff_mult_3bp_j1;
- moldyn->func3b_k1=tersoff_mult_3bp_k1;
- moldyn->func3b_j2=tersoff_mult_3bp_j2;
- moldyn->func3b_k2=tersoff_mult_3bp_k2;
+ moldyn->func_i0=tersoff_mult_1bp;
+ moldyn->func_j1=tersoff_mult_3bp_j1;
+ moldyn->func_j1_k0=tersoff_mult_3bp_k1;
+ moldyn->func_j1c=tersoff_mult_3bp_j2;
+ moldyn->func_j1_k1=tersoff_mult_3bp_k2;
moldyn->check_2b_bond=tersoff_mult_check_2b_bond;
break;
/*
break;
*/
case MOLDYN_POTENTIAL_AM:
- moldyn->func1b=albe_mult_i0;
- moldyn->func2b=albe_mult_i0_j0;
- moldyn->func3b_0=albe_mult_i0_j0_k0;
- moldyn->func3b_1=albe_mult_i0_j1;
- moldyn->func3b_j1=albe_mult_i0_j2;
- moldyn->func3b_k2=albe_mult_i0_j2_k0;
- moldyn->func3b_j2=albe_mult_i0_j3;
+ moldyn->func_i0=albe_mult_i0;
+ moldyn->func_j0=albe_mult_i0_j0;
+ moldyn->func_j0_k0=albe_mult_i0_j0_k0;
+ moldyn->func_j0e=albe_mult_i0_j1;
+ moldyn->func_j1=albe_mult_i0_j2;
+ moldyn->func_j1_k0=albe_mult_i0_j2_k0;
+ moldyn->func_j1c=albe_mult_i0_j3;
moldyn->check_2b_bond=albe_mult_check_2b_bond;
break;
case MOLDYN_POTENTIAL_HO:
- moldyn->func2b=harmonic_oscillator;
+ moldyn->func_j0=harmonic_oscillator;
moldyn->check_2b_bond=harmonic_oscillator_check_2b_bond;
break;
case MOLDYN_POTENTIAL_LJ:
- moldyn->func2b=lennard_jones;
+ moldyn->func_j0=lennard_jones;
moldyn->check_2b_bond=lennard_jones_check_2b_bond;
break;
default:
/* single particle potential/force */
if(itom[i].attr&ATOM_ATTR_1BP)
- if(moldyn->func1b)
- moldyn->func1b(moldyn,&(itom[i]));
+ if(moldyn->func_i0)
+ moldyn->func_i0(moldyn,&(itom[i]));
if(!(itom[i].attr&(ATOM_ATTR_2BP|ATOM_ATTR_3BP)))
continue;
dnlc=lc->dnlc;
+#ifndef STATIC_LISTS
+ /* check for later 3 body interaction */
+ if(itom[i].attr&ATOM_ATTR_3BP)
+ memcpy(neighbour_i2,neighbour_i,27*sizeof(t_list));
+#endif
+
/* first loop over atoms j */
- if(moldyn->func2b) {
+ if(moldyn->func_j0) {
for(j=0;j<27;j++) {
bc_ij=(j<dnlc)?0:1;
jtom=&(atom[neighbour_i[j][p]]);
p++;
-
- if(jtom==&(itom[i]))
- continue;
-
- if((jtom->attr&ATOM_ATTR_2BP)&
- (itom[i].attr&ATOM_ATTR_2BP)) {
- moldyn->func2b(moldyn,
- &(itom[i]),
- jtom,
- bc_ij);
- }
- }
#else
this=&(neighbour_i[j]);
list_reset_f(this);
do {
jtom=this->current->data;
+#endif
if(jtom==&(itom[i]))
continue;
if((jtom->attr&ATOM_ATTR_2BP)&
(itom[i].attr&ATOM_ATTR_2BP)) {
- moldyn->func2b(moldyn,
- &(itom[i]),
- jtom,
- bc_ij);
+ moldyn->func_j0(moldyn,
+ &(itom[i]),
+ jtom,
+ bc_ij);
}
-// REWRITE ONCE WORKING!!!
/* 3 body potential/force */
/* in j loop, 3bp run can be skipped */
if(!(jtom->attr&ATOM_ATTR_3BP))
continue;
- if(moldyn->func3b_0==NULL)
+ if(moldyn->func_j0_k0==NULL)
continue;
+ /* first loop over atoms k in first j loop */
for(k=0;k<27;k++) {
bc_ik=(k<dnlc)?0:1;
if(!(ktom->attr&ATOM_ATTR_3BP))
continue;
- if(ktom==jtom)
- continue;
+ //if(ktom==jtom)
+ // continue;
if(ktom==&(itom[i]))
continue;
- moldyn->func3b_0(moldyn,
- &(itom[i]),
- jtom,
- ktom,
- bc_ik|bc_ij);
+ moldyn->func_j0_k0(moldyn,
+ &(itom[i]),
+ jtom,
+ ktom,
+ bc_ik|bc_ij);
#ifdef STATIC_LISTS
}
#else
}
-
- if(moldyn->func3b_1)
- moldyn->func3b_1(moldyn,
+ /* finish of first j loop after first k loop */
+ if(moldyn->func_j0e)
+ moldyn->func_j0e(moldyn,
&(itom[i]),
jtom,
bc_ij);
-// UNTIL HERE + change function names!
-
-
-
+#ifdef STATIC_LISTS
+ }
+#else
} while(list_next_f(this)!=L_NO_NEXT_ELEMENT);
#endif
}
}
- /* 3 body potential/force */
+ /* continued 3 body potential/force */
if(!(itom[i].attr&ATOM_ATTR_3BP))
continue;
- /* copy the neighbour lists */
-#ifdef STATIC_LISTS
- /* no copy needed for static lists */
-#else
- memcpy(neighbour_i2,neighbour_i,27*sizeof(t_list));
-#endif
-
/* second loop over atoms j */
for(j=0;j<27;j++) {
/* reset 3bp run */
moldyn->run3bp=1;
- if(moldyn->func3b_j1)
- moldyn->func3b_j1(moldyn,
- &(itom[i]),
- jtom,
- bc_ij);
+ if(moldyn->func_j1)
+ moldyn->func_j1(moldyn,
+ &(itom[i]),
+ jtom,
+ bc_ij);
- /* in first j loop, 3bp run can be skipped */
+ /* in j loop, 3bp run can be skipped */
if(!(moldyn->run3bp))
continue;
- /* first loop over atoms k */
- if(moldyn->func3b_k1) {
+ /* first loop over atoms k in second j loop */
+ if(moldyn->func_j1_k0) {
for(k=0;k<27;k++) {
if(!(ktom->attr&ATOM_ATTR_3BP))
continue;
- if(ktom==jtom)
- continue;
+ //if(ktom==jtom)
+ // continue;
if(ktom==&(itom[i]))
continue;
- moldyn->func3b_k1(moldyn,
- &(itom[i]),
- jtom,
- ktom,
- bc_ik|bc_ij);
+ moldyn->func_j1_k0(moldyn,
+ &(itom[i]),
+ jtom,
+ ktom,
+ bc_ik|bc_ij);
#ifdef STATIC_LISTS
}
#else
}
- if(moldyn->func3b_j2)
- moldyn->func3b_j2(moldyn,
- &(itom[i]),
- jtom,
- bc_ij);
+ /* continued j loop after first k loop */
+ if(moldyn->func_j1c)
+ moldyn->func_j1c(moldyn,
+ &(itom[i]),
+ jtom,
+ bc_ij);
/* second loop over atoms k */
- if(moldyn->func3b_k2) {
+ if(moldyn->func_j1_k1) {
for(k=0;k<27;k++) {
if(!(ktom->attr&ATOM_ATTR_3BP))
continue;
- if(ktom==jtom)
- continue;
+ //if(ktom==jtom)
+ // continue;
if(ktom==&(itom[i]))
continue;
- moldyn->func3b_k2(moldyn,
- &(itom[i]),
- jtom,
- ktom,
- bc_ik|bc_ij);
+ moldyn->func_j1_k1(moldyn,
+ &(itom[i]),
+ jtom,
+ ktom,
+ bc_ik|bc_ij);
#ifdef STATIC_LISTS
}
}
- /* 2bp post function */
- if(moldyn->func3b_j3) {
- moldyn->func3b_j3(moldyn,
- &(itom[i]),
- jtom,bc_ij);
+ /* finish of j loop after second k loop */
+ if(moldyn->func_j1e) {
+ moldyn->func_j1e(moldyn,
+ &(itom[i]),
+ jtom,bc_ij);
}
#ifdef STATIC_LISTS
}
#endif
}
-
+
#ifdef DEBUG
//printf("\n\n");
#endif
projects / physik / posic.git / blobdiff