bugfix in shield FGPROC>1

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

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 9f72992..d0c10c7 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -145,6 +145,8 @@ C constrains on theta angles WITH_THETA_CONSTR is the keyword
       AFMlog=(index(controlcard,'AFM'))
       selfguide=(index(controlcard,'SELFGUIDE'))
       print *,'AFMlog',AFMlog,selfguide,"KUPA"
+      call readi(controlcard,'TUBEMOD',tubelog,0)
+      write (iout,*) TUBElog,"TUBEMODE"
       call readi(controlcard,'IPRINT',iprint,0)
 C SHIELD keyword sets if the shielding effect of side-chains is used
 C 0 denots no shielding is used all peptide are equally despite the 
@@ -179,6 +181,7 @@ C      if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
         else
           icheckgrad=3
         endif
+        call reada(controlcard,'DELTA',aincr,1.0d-7)
       elseif (index(controlcard,'THREAD').gt.0) then
         modecalc=2
         call readi(controlcard,'THREAD',nthread,0)
@@ -262,6 +265,16 @@ C      endif
       write(iout,*) "bufliptop=",bufliptop
       write(iout,*) "buflipbot=",buflipbot
       write (iout,*) "SHIELD MODE",shield_mode
+      if (TUBElog.gt.0) then
+       call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
+       call reada(controlcard,"YTUBE",tubecenter(2),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
       if (shield_mode.gt.0) then
       pi=3.141592d0
 C VSolvSphere the volume of solving sphere
@@ -644,6 +657,7 @@ C Read weights of the subsequent energy terms.
        call reada(weightcard,'TEMP0',temp0,300.0d0)
        call reada(weightcard,'WSHIELD',wshield,1.0d0)
        call reada(weightcard,'WLT',wliptran,0.0D0)
+       call reada(weightcard,'WTUBE',wtube,1.0D0)
        if (index(weightcard,'SOFT').gt.0) ipot=6
 C 12/1/95 Added weight for the multi-body term WCORR
        call reada(weightcard,'WCORRH',wcorr,1.0D0)
@@ -752,10 +766,16 @@ C 12/1/95 Added weight for the multi-body term WCORR
       call reada(weightcard,"BTRISS",btriss,0.021D0)
       call reada(weightcard,"CTRISS",ctriss,1.001D0)
       call reada(weightcard,"DTRISS",dtriss,1.001D0)
+      call reada(weightcard,"LIPSCALE",lipscale,1.3D0)
       write (iout,*) "ATRISS=", atriss
       write (iout,*) "BTRISS=", btriss
       write (iout,*) "CTRISS=", ctriss
       write (iout,*) "DTRISS=", dtriss
+       if (shield_mode.gt.0) then
+        lipscale=0.0d0
+        write (iout,*) "liscale not used in shield mode"
+       endif
+      write (iout,*) "lipid scaling factor", lipscale
       dyn_ss=(index(weightcard,'DYN_SS').gt.0)
       do i=1,maxres
         dyn_ss_mask(i)=.false.
@@ -2130,6 +2150,8 @@ C Get parameter filenames and open the parameter files.
       open (irotam_pdb,file=rotname_pdb,status='old',action='read')
 #endif
 #endif
+      call getenv_loc('TUBEPAR',tubename)
+      open (itube,file=tubename,status='old',readonly)
 #ifndef OLDSCP
 C
 C 8/9/01 In the newest version SCp interaction constants are read from a file