correction in shield

[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 bdc7c9d..68fb297 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -155,6 +155,9 @@ C 2 reseved for further possible developement
 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
       call readi(controlcard,'MAXGEN',maxgen,10000)
       call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
       call readi(controlcard,"KDIAG",kdiag,0)
@@ -247,7 +250,7 @@ c Cutoff range for interactions
        bordliptop=(boxzsize+lipthick)/2.0
        bordlipbot=bordliptop-lipthick
 C      endif
-      if ((bordliptop.gt.boxzsize).or.(borlipbot.lt.0.0)) 
+      if ((bordliptop.gt.boxzsize).or.(bordlipbot.lt.0.0)) 
      & write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
       buflipbot=bordlipbot+lipbufthick
       bufliptop=bordliptop-lipbufthick
@@ -597,6 +600,7 @@ C
       include 'COMMON.BOUNDS'
       include 'COMMON.MD'
       include 'COMMON.SETUP'
+      include 'COMMON.SHIELD'
       character*4 sequence(maxres)
       integer rescode
       double precision x(maxvar)
@@ -638,6 +642,7 @@ C Read weights of the subsequent energy terms.
        call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
        call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
        call reada(weightcard,'TEMP0',temp0,300.0d0)
+       call reada(weightcard,'WSHIELD',wshield,1.0d0)
        call reada(weightcard,'WLT',wliptran,0.0D0)
        if (index(weightcard,'SOFT').gt.0) ipot=6
 C 12/1/95 Added weight for the multi-body term WCORR
@@ -1132,6 +1137,7 @@ C initial geometry.
           omeg(i)=-120d0*deg2rad
           if (itype(i).le.0) omeg(i)=-omeg(i)
          enddo
+        call chainbuild_extconf
         else
           if(me.eq.king.or..not.out1file)
      &     write (iout,'(a)') 'Random-generated initial geometry.'
@@ -1999,12 +2005,18 @@ C Get parameter filenames and open the parameter files.
       open (itorp,file=torname,status='old',readonly,shared)
       call getenv_loc('TORDPAR',tordname)
       open (itordp,file=tordname,status='old',readonly,shared)
+      call getenv_loc('TORKCC',torkccname)
+      open (itorkcc,file=torkccname,status='old',readonly,shared)
+      call getenv_loc('THETKCC',thetkccname)
+      open (ithetkcc,file=thetkccname,status='old',readonly,shared)
       call getenv_loc('FOURIER',fouriername)
       open (ifourier,file=fouriername,status='old',readonly,shared)
       call getenv_loc('ELEPAR',elename)
       open (ielep,file=elename,status='old',readonly,shared)
       call getenv_loc('SIDEPAR',sidename)
       open (isidep,file=sidename,status='old',readonly,shared)
+      call getenv_loc('LIPTRANPAR',liptranname)
+      open (iliptranpar,file=liptranname,status='old',readonly,shared)
 #elif (defined CRAY) || (defined AIX)
       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
      &  action='read')
@@ -2027,6 +2039,10 @@ c      print *,"Processor",myrank," opened file IROTAM"
 c      print *,"Processor",myrank," opened file ITORP" 
       call getenv_loc('TORDPAR',tordname)
       open (itordp,file=tordname,status='old',action='read')
+      call getenv_loc('TORKCC',torkccname)
+      open (itorkcc,file=torkccname,status='old',action='read')
+      call getenv_loc('THETKCC',thetkccname)
+      open (ithetkcc,file=thetkccname,status='old',action='read')
 c      print *,"Processor",myrank," opened file ITORDP" 
       call getenv_loc('SCCORPAR',sccorname)
       open (isccor,file=sccorname,status='old',action='read')
@@ -2039,6 +2055,8 @@ c      print *,"Processor",myrank," opened file IFOURIER"
 c      print *,"Processor",myrank," opened file IELEP" 
       call getenv_loc('SIDEPAR',sidename)
       open (isidep,file=sidename,status='old',action='read')
+      call getenv_loc('LIPTRANPAR',liptranname)
+      open (iliptranpar,file=liptranname,status='old',action='read')
 c      print *,"Processor",myrank," opened file ISIDEP" 
 c      print *,"Processor",myrank," opened parameter files" 
 #elif (defined G77)
@@ -2056,6 +2074,10 @@ C Get parameter filenames and open the parameter files.
       open (itorp,file=torname,status='old')
       call getenv_loc('TORDPAR',tordname)
       open (itordp,file=tordname,status='old')
+      call getenv_loc('TORKCC',torkccname)
+      open (itorkcc,file=torkccname,status='old')
+      call getenv_loc('THETKCC',thetkccname)
+      open (ithetkcc,file=thetkccname,status='old')
       call getenv_loc('SCCORPAR',sccorname)
       open (isccor,file=sccorname,status='old')
       call getenv_loc('FOURIER',fouriername)
@@ -2064,6 +2086,8 @@ C Get parameter filenames and open the parameter files.
       open (ielep,file=elename,status='old')
       call getenv_loc('SIDEPAR',sidename)
       open (isidep,file=sidename,status='old')
+      call getenv_loc('LIPTRANPAR',liptranname)
+      open (iliptranpar,file=liptranname,status='old')
 #else
       open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
      &  readonly)
@@ -2080,6 +2104,10 @@ C Get parameter filenames and open the parameter files.
       open (itorp,file=torname,status='old',readonly)
       call getenv_loc('TORDPAR',tordname)
       open (itordp,file=tordname,status='old',readonly)
+      call getenv_loc('TORKCC',torkccname)
+      open (itorkcc,file=torkccname,status='old',readonly)
+      call getenv_loc('THETKCC',thetkccname)
+      open (ithetkcc,file=thetkccname,status='old',readonly)
       call getenv_loc('SCCORPAR',sccorname)
       open (isccor,file=sccorname,status='old',readonly)
 #ifndef CRYST_THETA