Merge branch 'master' of mmka:unres into multichain

[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 c2d0887..68d63c4 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -8,6 +8,7 @@
       include 'COMMON.CONTROL'
       include 'COMMON.SBRIDGE'
       include 'COMMON.IOUNITS'
+      include 'COMMON.SPLITELE'
       logical file_exist
 C Read force-field parameters except weights
       call parmread
@@ -79,6 +80,7 @@ C
       include 'COMMON.FFIELD'
       include 'COMMON.INTERACT'
       include 'COMMON.SETUP'
+      include 'COMMON.SPLITELE'
       COMMON /MACHSW/ KDIAG,ICORFL,IXDR
       character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
       character*80 ucase
@@ -213,7 +215,15 @@ 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)
+c Cutoff range for interactions
+      call reada(controlcard,"R_CUT",r_cut,15.0d0)
+      call reada(controlcard,"LAMBDA",rlamb,0.3d0)
       if (me.eq.king .or. .not.out1file ) 
      &  write (iout,*) "DISTCHAINMAX",distchainmax
       
@@ -340,8 +350,8 @@ C
       ntime_split0=ntime_split
       call readi(controlcard,"MAXTIME_SPLIT",maxtime_split,64)
       ntime_split0=ntime_split
-      call reada(controlcard,"R_CUT",r_cut,2.0d0)
-      call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+c      call reada(controlcard,"R_CUT",r_cut,2.0d0)
+c      call reada(controlcard,"LAMBDA",rlamb,0.3d0)
       rest = index(controlcard,"REST").gt.0
       tbf = index(controlcard,"TBF").gt.0
       usampl = index(controlcard,"USAMPL").gt.0
@@ -639,7 +649,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
      &  'General scaling factor of SC-p interactions:',scalscp
       endif
       r0_corr=cutoff_corr-delt_corr
-      do i=1,20
+      do i=1,ntyp
         aad(i,1)=scalscp*aad(i,1)
         aad(i,2)=scalscp*aad(i,2)
         bad(i,1)=scalscp*bad(i,1)
@@ -742,7 +752,7 @@ c        print *,'Finished reading pdb data'
          maxsi=1000
          do i=2,nres-1
           iti=itype(i)
-          if (iti.ne.10 .and. itype(i).ne.21) then
+          if (iti.ne.10 .and. itype(i).ne.ntyp1) then
             nsi=0
             fail=.true.
             do while (fail.and.nsi.le.maxsi)
@@ -774,8 +784,8 @@ C Assign initial virtual bond lengths
           vbld_inv(i)=vblinv
         enddo
         do i=2,nres-1
-          vbld(i+nres)=dsc(itype(i))
-          vbld_inv(i+nres)=dsc_inv(itype(i))
+          vbld(i+nres)=dsc(iabs(itype(i)))
+          vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
 c          write (iout,*) "i",i," itype",itype(i),
 c     &      " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
         enddo
@@ -784,15 +794,15 @@ c      print *,nres
 c      print '(20i4)',(itype(i),i=1,nres)
       do i=1,nres
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
          itel(i)=1
         else
@@ -849,8 +859,8 @@ C 8/13/98 Set limits to generating the dihedral angles
 #endif
       nct=nres
 cd      print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3)') 'nsup=',nsup
@@ -967,7 +977,7 @@ C initial geometry.
               enddo
             enddo
             do i=nnt,nct
-              if (itype(i).ne.10 .and. itype(i).ne.21) then
+              if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
                 do j=1,3
                   dc(j,i+nres)=c(j,i+nres)-c(j,i) 
                   dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
@@ -999,6 +1009,7 @@ C initial geometry.
          enddo
          do i=2,nres-1
           omeg(i)=-120d0*deg2rad
+          if (itype(i).le.0) omeg(i)=-omeg(i)
          enddo
         else
           if(me.eq.king.or..not.out1file)
@@ -1245,7 +1256,7 @@ c
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc(j,i+nres)=c(j,i+nres)-c(j,i)
             dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
@@ -1325,7 +1336,7 @@ C Set up variable list.
       nvar=ntheta+nphi
       nside=0
       do i=2,nres-1
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
          nside=nside+1
           ialph(i,1)=nvar+nside
          ialph(nside,2)=i
@@ -1949,12 +1960,22 @@ 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
@@ -2116,6 +2137,8 @@ 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)