X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Freadrtns.F;h=06c7af572c09a2841c0f672e115e8ba0d9f7da75;hb=9ab6a6c94ffa93357b777d7a01615bc2cb964622;hp=9023170c40b8564b995d78ecd34d1e31ef36c953;hpb=0d0c28ca14abcf99ccb778cdba15a9646736571d;p=unres.git

diff --git a/source/wham/src-M/readrtns.F b/source/wham/src-M/readrtns.F
index 9023170..06c7af5 100644
--- a/source/wham/src-M/readrtns.F
+++ b/source/wham/src-M/readrtns.F
@@ -18,6 +18,8 @@
       include "COMMON.CONTROL"
       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
@@ -26,7 +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
@@ -81,6 +83,23 @@
 c Cutoff range for interactions
       call reada(controlcard,"R_CUT",r_cut,15.0d0)
       call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+      call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
+      call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
+      if (lipthick.gt.0.0d0) then
+       bordliptop=(boxzsize+lipthick)/2.0
+       bordlipbot=bordliptop-lipthick
+C      endif
+      if ((bordliptop.gt.boxzsize).or.(bordlipbot.lt.0.0))
+     & write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
+      buflipbot=bordlipbot+lipbufthick
+      bufliptop=bordliptop-lipbufthick
+      if ((lipbufthick*2.0d0).gt.lipthick)
+     &write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
+      endif
+      write(iout,*) "bordliptop=",bordliptop
+      write(iout,*) "bordlipbot=",bordlipbot
+      write(iout,*) "bufliptop=",bufliptop
+      write(iout,*) "buflipbot=",buflipbot
       call readi(controlcard,'SYM',symetr,1)
       write (iout,*) "DISTCHAINMAX",distchainmax
       write (iout,*) "delta",delta
@@ -97,7 +116,35 @@ c Cutoff range for interactions
       zscfile=index(controlcard,"ZSCFILE").gt.0
       with_dihed_constr = index(controlcard,"WITH_DIHED_CONSTR").gt.0
       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
       end
 c------------------------------------------------------------------------------
@@ -407,7 +454,7 @@ c-------------------------------------------------------------------------------
       external ilen,iroof
       double precision rmsdev,energia(0:max_ene),efree,eini,temp
       double precision prop(maxQ)
-      integer ntot_all(maxslice,0:maxprocs-1)
+      integer ntot_all(maxslice,0:maxprocs-1), maxslice_buff
       integer iparm,ib,iib,ir,nprop,nthr,npars
       double precision etot,time
       integer ixdrf,iret 
@@ -538,7 +585,13 @@ c DA scratchfile.
 
 #ifdef MPI
 c Check if everyone has the same number of conformations
-      call MPI_Allgather(stot(1),maxslice,MPI_INTEGER,
+
+c      call MPI_ALLgather(MPI_IN_PLACE,stot(1),MPI_DATATYPE_NULL,
+c     &  ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
+
+      maxslice_buff=maxslice
+
+      call MPI_Allgather(stot(1),maxslice_buff,MPI_INTEGER,
      &  ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
       lerr=.false.
       do i=0,nprocs-1