introduced pressure debug printf line

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 1aff5a8..010b8ed 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -24,6 +24,7 @@
 #include "potentials/harmonic_oscillator.h"
 #include "potentials/lennard_jones.h"
 #include "potentials/albe.h"
+#include "potentials/albe_orig.h"
 #ifdef TERSOFF_ORIG
 #include "potentials/tersoff_orig.h"
 #else
@@ -222,15 +223,13 @@ int set_potential(t_moldyn *moldyn,u8 type) {
                        moldyn->func_j1_k1=tersoff_mult_3bp_k2;
                        moldyn->check_2b_bond=tersoff_mult_check_2b_bond;
                        break;
-               /*
-               case MOLDYN_POTENTIAL_AM:
-                       moldyn->func3b_j1=albe_mult_3bp_j1;
-                       moldyn->func3b_k1=albe_mult_3bp_k1;
-                       moldyn->func3b_j2=albe_mult_3bp_j2;
-                       moldyn->func3b_k2=albe_mult_3bp_k2;
-                       moldyn->check_2b_bond=albe_mult_check_2b_bond;
+               case MOLDYN_POTENTIAL_AO:
+                       moldyn->func_j1=albe_orig_mult_3bp_j1;
+                       moldyn->func_j1_k0=albe_orig_mult_3bp_k1;
+                       moldyn->func_j1c=albe_orig_mult_3bp_j2;
+                       moldyn->func_j1_k1=albe_orig_mult_3bp_k2;
+                       moldyn->check_2b_bond=albe_orig_mult_check_2b_bond;
                        break;
-               */
                case MOLDYN_POTENTIAL_AM:
                        moldyn->func_i0=albe_mult_i0;
                        moldyn->func_j0=albe_mult_i0_j0;
@@ -1710,6 +1709,7 @@ printf("\rsched:%d, steps:%d/%d, T:%4.1f/%4.1f P:%4.1f/%4.1f V:%6.1f (%d)",
        sched->count,i,moldyn->total_steps,
        moldyn->t,moldyn->t_avg,
        moldyn->p/BAR,moldyn->p_avg/BAR,
+       //moldyn->p/BAR,(moldyn->p-2.0*moldyn->ekin/(3.0*moldyn->volume))/BAR,
        moldyn->volume,
        (int)(t2.tv_sec-t1.tv_sec));