sprawdzenie shieldingu

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index ee55c93..82d6a3f 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -3728,7 +3728,8 @@ cd     &      xmedi,ymedi,zmedi,xj,yj,zj
               write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') 
      &'evdw1',i,j,evdwij
      &,iteli,itelj,aaa,evdw1
-              write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
+              write (iout,'(a6,2i5,0pf7.3,2f8.3)') 'ees',i,j,eesij,
+     &fac_shield(i),fac_shield(j)
           endif
 
 C
@@ -10776,6 +10777,10 @@ C now costhet_grad
      &                    /VSolvSphere_div
 C now the gradient...
 C grad_shield is gradient of Calfa for peptide groups
+C      write(iout,*) "shield_compon",i,k,VSolvSphere,scale_fac_dist,
+C     &               costhet,cosphi
+C       write(iout,*) "cosphi_compon",i,k,pep_side0pept_group,
+C     & dist_pep_side,dist_side_calf,c(1,k+nres),c(1,k),itype(k)
       do j=1,3
       grad_shield(j,i)=grad_shield(j,i)
 C gradient po skalowaniu