DO zmiany czytanie pisanie i cutoff

[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 7ac0669..de4b92e 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -213,7 +213,13 @@ cfmc        modecalc=10
       i2ndstr=index(controlcard,'USE_SEC_PRED')
       gradout=index(controlcard,'GRADOUT').gt.0
       gnorm_check=index(controlcard,'GNORM_CHECK').gt.0
+C  DISTCHAINMAX become obsolete for periodic boundry condition
       call reada(controlcard,'DISTCHAINMAX',distchainmax,5.0d0)
+C Reading the dimensions of box in x,y,z coordinates
+      call reada(controlcard,'BOXX',boxxsize,100.0d0)
+      call reada(controlcard,'BOXY',boxysize,100.0d0)
+      call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+
       if (me.eq.king .or. .not.out1file ) 
      &  write (iout,*) "DISTCHAINMAX",distchainmax
       
@@ -1916,12 +1922,22 @@ C Get parameter filenames and open the parameter files.
       open (itordp,file=tordname,status='old',readonly)
       call getenv_loc('SCCORPAR',sccorname)
       open (isccor,file=sccorname,status='old',readonly)
+#ifndef CRYST_THETA
+      call getenv_loc('THETPARPDB',thetname_pdb)
+      print *,"thetname_pdb ",thetname_pdb
+      open (ithep_pdb,file=thetname_pdb,status='old',action='read')
+      print *,ithep_pdb," opened"
+#endif
       call getenv_loc('FOURIER',fouriername)
       open (ifourier,file=fouriername,status='old',readonly)
       call getenv_loc('ELEPAR',elename)
       open (ielep,file=elename,status='old',readonly)
       call getenv_loc('SIDEPAR',sidename)
       open (isidep,file=sidename,status='old',readonly)
+#ifndef CRYST_SC
+      call getenv_loc('ROTPARPDB',rotname_pdb)
+      open (irotam_pdb,file=rotname_pdb,status='old',action='read')
+#endif
 #endif
 #ifndef OLDSCP
 C
@@ -2083,6 +2099,8 @@ C Write file names
      &  thetname(:ilen(thetname))
       write (iout,*) "Rotamer parameter file          : ",
      &  rotname(:ilen(rotname))
+      write (iout,*) "Thetpdb parameter file          : ",
+     &  thetname_pdb(:ilen(thetname_pdb))
       write (iout,*) "Threading database              : ",
      &  patname(:ilen(patname))
       if (lentmp.ne.0)