introduction of shielding to cluster DEBUG mode

[unres.git] / source / wham / src-M / parmread.F

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index 0cf2755..cd2bce9 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -21,6 +21,8 @@ C
       include 'COMMON.SCCOR'
       include 'COMMON.SCROT'
       include 'COMMON.FREE'
+      include 'COMMON.SHIELD'
+      include 'COMMON.CONTROL'
       character*1 t1,t2,t3
       character*1 onelett(4) /"G","A","P","D"/
       character*1 toronelet(-2:2) /"p","a","G","A","P"/
@@ -143,6 +145,7 @@ c
       whpb=ww(15)
       wstrain=ww(15)
       wliptran=ww(22)
+      wshield=ww(25)
       endif
 
       call card_concat(controlcard,.false.)
@@ -1109,7 +1112,8 @@ C---------------------- GB or BP potential -----------------------------
       read (isidep,*)(alp(i),i=1,ntyp)
       do i=1,ntyp
        read (isidep,*)(epslip(i,j),j=i,ntyp)
-C       print *,"WARNING!!"
+C       write(iout,*) "WARNING!!",i,ntyp
+       write(iout,*) "epslip", i, (epslip(i,j),j=i,ntyp)
 C       do j=1,ntyp
 C       epslip(i,j)=epslip(i,j)+0.05d0
 C       enddo
@@ -1224,7 +1228,7 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
           endif
          if (lprint) then
             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))') 
-     &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
+     &      restyp(i),restyp(j),aa_aq(i,j),bb_aq(i,j),augm(i,j),
      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
          endif
         enddo
@@ -1322,5 +1326,22 @@ C      if (lprint) then
       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
      & ' v3ss:',v3ss
 C      endif
+      if (shield_mode.gt.0) then
+      pi=3.141592d0
+C VSolvSphere the volume of solving sphere
+C      print *,pi,"pi"
+C rpp(1,1) is the energy r0 for peptide group contact and will be used for it 
+C there will be no distinction between proline peptide group and normal peptide
+C group in case of shielding parameters
+      VSolvSphere=4.0/3.0*pi*rpp(1,1)**3
+      VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3
+      write (iout,*) VSolvSphere,VSolvSphere_div
+C long axis of side chain 
+      do i=1,ntyp
+      long_r_sidechain(i)=vbldsc0(1,i)
+      short_r_sidechain(i)=sigma0(i)
+      enddo
+      buff_shield=1.0d0
+      endif 
       return
       end