changes in wham

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

diff --git a/source/wham/src-M/readrtns.F b/source/wham/src-M/readrtns.F
index 684f090..06c7af5 100644 (file)
--- a/source/wham/src-M/readrtns.F
+++ b/source/wham/src-M/readrtns.F
@@ -19,6 +19,7 @@
       include "COMMON.ENERGIES"
       include "COMMON.SPLITELE"
       include "COMMON.SBRIDGE"
+      include "COMMON.SHIELD"
       character*800 controlcard
       integer i,j,k,ii,n_ene_found
       integer ind,itype1,itype2,itypf,itypsc,itypp
@@ -27,7 +28,7 @@
       character*16 ucase
       character*16 key
       external ucase
-
+      double precision pi
       call card_concat(controlcard,.true.)
       call readi(controlcard,"N_ENE",n_ene,max_ene)
       if (n_ene.gt.max_ene) then
@@ -117,6 +118,31 @@ C      endif
       write (iout,*) "with_dihed_constr ",with_dihed_constr
       with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
       write (iout,*) "with_theta_constr ",with_theta_constr
+      call readi(controlcard,'SHIELD',shield_mode,0)
+C      if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+        write(iout,*) "shield_mode",shield_mode
+C      endif
+      call readi(controlcard,'TORMODE',tor_mode,0)
+C      if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+        write(iout,*) "torsional and valence angle mode",tor_mode
+      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 
+C      do i=1,ntyp
+C      long_r_sidechain(i)=vbldsc0(1,i)
+C      short_r_sidechain(i)=sigma0(i)
+C      enddo
+      buff_shield=1.0d0
+      endif
+
       call readi(controlcard,'CONSTR_DIST',constr_dist,0)
       dyn_ss=index(controlcard,"DYN_SS").gt.0
       return