ENERGY_DEC printout works for ESTR

[unres.git] / source / unres / src_MD / energy_p_new_barrier.F

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 0c6dd2e..9c25867 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -4493,6 +4493,8 @@ c
       do i=ibondp_start,ibondp_end
         diff = vbld(i)-vbldp0
 c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+        if (energy_dec)    write (iout,'(a7,i5,4f7.3)') 
+     &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
         estr=estr+diff*diff
         do j=1,3
           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
@@ -4511,6 +4513,9 @@ c
             diff=vbld(i+nres)-vbldsc0(1,iti)
 c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
 c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+            if (energy_dec)  write (iout,*) 
+     &      "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
@@ -4946,6 +4951,8 @@ C        if (i.gt.3) then
      &  'ebe', i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
         etheta=etheta+ethetai
+        if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+     &      'ebend',i,ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
         gloc(nphi+i-2,icg)=wang*dethetai