X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FREMD.f90;h=e2db47896619eb6a519ebd30fb2bccab65fb94e3;hb=705644e0cbb7678faefd6fe1bc436159d38ad85d;hp=358cf7820e32efb97cdad3082c46b816e02ae2e4;hpb=1b595d5c963c2f521e7b7e6c426dcc358feaf430;p=unres4.git

diff --git a/source/unres/REMD.f90 b/source/unres/REMD.f90
index 358cf78..e2db478 100644
--- a/source/unres/REMD.f90
+++ b/source/unres/REMD.f90
@@ -303,7 +303,7 @@
       logical :: lprn = .false.
       logical :: osob
 #ifndef FIVEDIAG
-      real(kind=8),dimension(2*nres,2*nres) :: Bmat,matmult
+      real(kind=8),allocatable,dimension(:,:) :: Bmat,matmult
 #endif
       real(kind=8) :: dtdi
       real(kind=8),dimension(2*nres) :: massvec,sqreig	!(maxres2) maxres2=2*maxres
@@ -329,6 +329,8 @@
       print *,"ALLOCATE"
       if(.not.allocated(Gcopy)) allocate(Gcopy(nres2,nres2)) !(maxres2,maxres2)
       if(.not.allocated(Ghalf)) allocate(Ghalf(nres2*(nres2+1)/2)) !mmaxres2=(maxres2*(maxres+1)/2)
+      if(.not.allocated(Bmat))  allocate(Bmat(nres2,nres2))
+      if(.not.allocated(matmult)) allocate(matmult(nres2,nres2))
 #endif
 !
 ! Set up the matrix of the (dC,dX)-->(C,X) transformation (A), the
@@ -341,6 +343,7 @@
       dimen3=dimen*3
       write (iout,*) "nnt",nnt," nct",nct," nside",nside
 #ifdef FIVEDIAG
+#ifdef CRYST_BOND
        ip4=ip/4
        DM(1)=mp/4+ip4
        if (iabs(itype(nnt)).eq.10) then
@@ -408,6 +411,75 @@
 	 ind=ind+1
 	endif
        enddo
+#else
+       ip4=ip(1)/4
+       DM(1)=mp(1)/4+ip4
+       if (iabs(itype(nnt,1)).eq.10) then
+         DM(1)=DM(1)+msc(10,1)
+         ind=2
+         nind=1
+       else
+         DM(1)=DM(1)+isc(iabs(itype(nnt,1)),1)
+         DM(2)=msc(iabs(itype(nnt,1)),1)+isc(iabs(itype(nnt,1)),1)
+         ind=3
+         nind=2
+       endif     
+       do i=nnt+1,nct-1
+!         if (iabs(itype(i,1)).eq.ntyp1) cycle
+         DM(ind)=2*ip4+mp(1)/2
+         if (iabs(itype(i,1)).eq.10 .or. iabs(itype(i,1)).eq.ntyp1) then
+           if (iabs(itype(i,1)).eq.10) DM(ind)=DM(ind)+msc(10,1)
+           ind=ind+1
+         else
+           DM(ind)=DM(ind)+isc(iabs(itype(i,1)),1)
+           DM(ind+1)=msc(iabs(itype(i,1)),1)+isc(iabs(itype(i,1)),1)
+           ind=ind+2
+         endif 
+       enddo
+       if (nct.gt.nnt) then
+       DM(ind)=ip4+mp(1)/4
+       if (iabs(itype(nct,1)).eq.10) then
+         DM(ind)=DM(ind)+msc(10,1)
+         nind=ind
+       else
+         DM(ind)=DM(ind)+isc(iabs(itype(nct,1)),1)
+         DM(ind+1)=msc(iabs(itype(nct,1)),1)+isc(iabs(itype(nct,1)),1)
+         nind=ind+1
+       endif
+        endif
+       
+       
+        ind=1
+        do i=nnt,nct
+        mnum=molnum(i)
+       if (iabs(itype(i,1)).ne.10 .and.iabs(itype(i,mnum)).ne.ntyp1 &
+          .and.mnum.eq.5) then
+          DU1(ind)=-isc(iabs(itype(i,1)),1)
+          DU1(ind+1)=0.0d0
+         ind=ind+2
+       else
+         DU1(ind)=mp(1)/4-ip4
+         ind=ind+1
+       endif
+       enddo
+
+       ind=1
+       do i=nnt,nct-1
+       mnum=molnum(i)
+!        if (iabs(itype(i,1)).eq.ntyp1) cycle
+        write (iout,*) "i",i," itype",itype(i,1),ntyp1
+       if (iabs(itype(i,1)).ne.10 .and. &
+          iabs(itype(i,mnum)).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
+         DU2(ind)=mp(1)/4-ip4
+         DU2(ind+1)=0.0d0
+         ind=ind+2
+       else
+         DU2(ind)=0.0d0
+        DU2(ind+1)=0.0d0
+        ind=ind+1
+       endif
+       enddo
+#endif
        DMorig=DM
        DU1orig=DU1
        DU2orig=DU2
@@ -643,15 +715,20 @@
         call matout(dimen,dimen,nres2,nres2,Bmat)
       endif
       Gcopy=0.0d0
+      write(iout,*) "before Gcopy",dimen,nres*2
+#ifdef TESTFIVEDIAG
       do i=1,dimen
         do j=1,dimen
+!            write (iout,*) "myij",i,j
             do k=1,dimen
                do l=1,dimen
+!                 write(iout,*) "i,j,k,l",i,j,k,l
                  Gcopy(i,j)=Gcopy(i,j)+Bmat(k,i)*Gmat(k,l)*Bmat(l,j)
                enddo
             enddo
         enddo
       enddo
+#endif
       if (lprn) then
         write (iout,'(//a)') "Gmat-transformed"
         call matout(dimen,dimen,nres2,nres2,Gcopy)