small changes

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

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index ea51dbf..21a2b76 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -16,12 +16,13 @@ C
       include 'COMMON.FREE'
       include 'COMMON.INTERACT'
       include "COMMON.SPLITELE"
+      include 'COMMON.SHIELD'
       character*320 controlcard,ucase
 #ifdef MPL
       include 'COMMON.INFO'
 #endif
       integer i,i1,i2,it1,it2
-
+      double precision pi
       read (INP,'(a80)') titel
       call card_concat(controlcard)
 
@@ -36,6 +37,56 @@ C Reading the dimensions of box in x,y,z coordinates
 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
+C Shielding mode
+      call readi(controlcard,'SHIELD',shield_mode,0)
+      write (iout,*) "SHIELD MODE",shield_mode
+      call readi(controlcard,'TUBEMOD',tubelog,0)
+      write (iout,*) TUBElog,"TUBEMODE"
+      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
+      if (TUBElog.gt.0) then
+       call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
+       call reada(controlcard,"YTUBE",tubecenter(2),0.0d0)
+       call reada(controlcard,"ZTUBE",tubecenter(3),0.0d0)
+       call reada(controlcard,"RTUBE",tubeR0,0.0d0)
+       call reada(controlcard,"TUBETOP",bordtubetop,boxzsize)
+       call reada(controlcard,"TUBEBOT",bordtubebot,0.0d0)
+       call reada(controlcard,"TUBEBUF",tubebufthick,1.0d0)
+       buftubebot=bordtubebot+tubebufthick
+       buftubetop=bordtubetop-tubebufthick
+      endif
       call readi(controlcard,'PDBOUT',outpdb,0)
       call readi(controlcard,'MOL2OUT',outmol2,0)
       refstr=(index(controlcard,'REFSTR').gt.0)
@@ -103,6 +154,7 @@ C
       include 'COMMON.CONTACTS'
       include 'COMMON.TIME1'
       include 'COMMON.TORCNSTR'
+      include 'COMMON.SHIELD'
 #ifdef MPL
       include 'COMMON.INFO'
 #endif
@@ -118,7 +170,9 @@ C Body
 C
 C Read weights of the subsequent energy terms.
       call card_concat(weightcard)
-      call reada(weightcard,'WSC',wsc,1.0d0)
+      write(iout,*) weightcard
+C      call reada(weightcard,'WSC',wsc,1.0d0)
+      write(iout,*) wsc
       call reada(weightcard,'WLONG',wsc,wsc)
       call reada(weightcard,'WSCP',wscp,1.0d0)
       call reada(weightcard,'WELEC',welec,1.0D0)
@@ -150,6 +204,12 @@ C Read weights of the subsequent energy terms.
       call reada(weightcard,"V2SS",v2ss,7.61d0)
       call reada(weightcard,"V3SS",v3ss,13.7d0)
       call reada(weightcard,"EBR",ebr,-5.50D0)
+      call reada(weightcard,'WSHIELD',wshield,1.0d0)
+      write(iout,*) 'WSHIELD',wshield
+      call reada(weightcard,'WTUBE',wtube,0.0d0)
+      write(iout,*) 'WTUBE',wtube
+      call reada(weightcard,"LIPSCALE",lipscale,1.3D0)
+       call reada(weightcard,'WLT',wliptran,0.0D0)
       call reada(weightcard,"ATRISS",atriss,0.301D0)
       call reada(weightcard,"BTRISS",btriss,0.021D0)
       call reada(weightcard,"CTRISS",ctriss,1.001D0)
@@ -158,6 +218,10 @@ C Read weights of the subsequent energy terms.
       write (iout,*) "BTRISS=", btriss
       write (iout,*) "CTRISS=", ctriss
       write (iout,*) "DTRISS=", dtriss
+       if (shield_mode.gt.0) then
+        lipscale=0.0d0
+        write (iout,*) "WARNING:liscale not used in shield mode"
+       endif
       dyn_ss=(index(weightcard,'DYN_SS').gt.0)
       do i=1,maxres
         dyn_ss_mask(i)=.false.
@@ -754,6 +818,11 @@ C Get parameter filenames and open the parameter files.
       open (isidep1,file=sidepname,status="old")
       call getenv('SCCORPAR',sccorname)
       open (isccor,file=sccorname,status="old")
+      call getenv('LIPTRANPAR',liptranname)
+      open (iliptranpar,file=liptranname,status='old')
+      call getenv('TUBEPAR',tubename)
+      open (itube,file=tubename,status='old')
+
 #ifndef OLDSCP
 C
 C 8/9/01 In the newest version SCp interaction constants are read from a file