changes in shielding

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

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 393ff9a..f524af3 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1006,6 +1006,7 @@ c-------------------------------------------------------------------------------
       include 'COMMON.IOUNITS'
       include 'COMMON.FFIELD'
       include 'COMMON.SBRIDGE'
+      include 'COMMON.CONTROL'
       double precision kfac /2.4d0/
       double precision x,x2,x3,x4,x5,licznik /1.12692801104297249644/
 c      facT=temp0/t_bath
@@ -1041,6 +1042,11 @@ c      facT=2*temp0/(t_bath+temp0)
 #endif
        stop 555
       endif
+      if (shield_mode.gt.0) then
+       wscp=weights(2)*fact
+       wsc=weights(1)*fact
+       wvdwpp=weights(16)*fact
+      endif
       welec=weights(3)*fact
       wcorr=weights(4)*fact3
       wcorr5=weights(5)*fact4
@@ -11587,7 +11593,7 @@ C       cosphi_grad_loc(j)=0.0d0
 C      print *,sinphi,sinthet
       VofOverlap=VSolvSphere/2.0d0*(1.0d0-dsqrt(1.0d0-sinphi*sinthet))
      &                    /VSolvSphere_div
-     &                    *wshield
+C     &                    *wshield
 C now the gradient...
       do j=1,3
       grad_shield(j,i)=grad_shield(j,i)
@@ -11598,7 +11604,7 @@ C  gradient po costhet
      &(1.0d0/(-dsqrt(1.0d0-sinphi*sinthet))*(
      &       sinphi/sinthet*costhet*costhet_grad(j)
      &      +sinthet/sinphi*cosphi*cosphi_grad_long(j)))
-     & )*div77_81
+     & )*wshield
 C grad_shield_side is Cbeta sidechain gradient
       grad_shield_side(j,ishield_list(i),i)=
      &        (sh_frac_dist_grad(j)*-2.0d0
@@ -11607,18 +11613,18 @@ C grad_shield_side is Cbeta sidechain gradient
      &(1.0d0/(-dsqrt(1.0d0-sinphi*sinthet))*(
      &       sinphi/sinthet*costhet*costhet_grad(j)
      &      +sinthet/sinphi*cosphi*cosphi_grad_long(j)))
-     &       )*div77_81        
+     &       )*wshield        
 
        grad_shield_loc(j,ishield_list(i),i)=
      &       scale_fac_dist*VSolvSphere/VSolvSphere_div/2.0d0*
      &(1.0d0/(dsqrt(1.0d0-sinphi*sinthet))*(
      &       sinthet/sinphi*cosphi*cosphi_grad_loc(j)
      &        ))
-     &        *div77_81
+     &        *wshield
       enddo
       VolumeTotal=VolumeTotal+VofOverlap*scale_fac_dist
       enddo
-      fac_shield(i)=VolumeTotal*div77_81+div4_81
+      fac_shield(i)=VolumeTotal*wshield+(1.0d0-wshield)
 C      write(2,*) "TOTAL VOLUME",i,VolumeTotal,fac_shield(i)
       enddo
       return