changes need for chamm-gui

diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index bc66711..60c888f 100644 (file)
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -2964,7 +2964,7 @@
       character(len=3) :: seq,res
 !      character*5 atom
       character(len=80) :: card
-      real(kind=8),dimension(3,20) :: sccor
+      real(kind=8),dimension(3,40) :: sccor
       integer :: i,j,iti !el  rescode,
       logical :: lside,lprn
       real(kind=8) :: di,cosfac,sinfac
@@ -3183,7 +3183,7 @@
 !      include 'DIMENSIONS'
 !      include 'COMMON.CHAIN'
       integer :: i,j,ires,nscat
-      real(kind=8),dimension(3,20) :: sccor
+      real(kind=8),dimension(3,40) :: sccor
       real(kind=8) :: sccmj
 !        print *,"I am in sccenter",ires,nscat
       do j=1,3

diff --git a/source/unres/io.F90 b/source/unres/io.F90
index 9253638..77bd83a 100644 (file)
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -1154,6 +1154,7 @@
           endif
         enddo
         do i=2,nres-1
+           mnum=molnum(i)
            if (molnum(i).eq.1) then
 !          print *, "molnum",molnum(i),itype(i,molnum(i)),nres,i 
           vbld(i+nres)=dsc(iabs(itype(i,molnum(i))))

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 4fc0905..9b036aa 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -2532,6 +2532,7 @@
           si=-1.0d0
 
           do k=1,nterm_sccor(i,j)
+            print *,"test",i,j,k,l
             read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j),&
            v2sccor(k,l,i,j)
             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
@@ -3783,7 +3784,7 @@
       character(len=3) :: seq,res,res2
       character(len=5) :: atom
       character(len=80) :: card
-      real(kind=8),dimension(3,20) :: sccor
+      real(kind=8),dimension(3,40) :: sccor
       integer :: kkk,lll,icha,kupa,molecule,counter,seqalingbegin      !rescode,
       integer :: isugar,molecprev,firstion
       character*1 :: sugar
@@ -6395,7 +6396,7 @@
       character*3 seq,res
       character*5 atom
       character*80 card
-      real(kind=8), dimension (3,20) :: sccor
+      real(kind=8), dimension (3,40) :: sccor
 !      integer rescode
       integer, dimension (:), allocatable :: iterter
       if(.not.allocated(iterter))allocate(iterter(nres))

diff --git a/source/unres/unres.F90 b/source/unres/unres.F90
index 771f150..4f9d879 100644 (file)
--- a/source/unres/unres.F90
+++ b/source/unres/unres.F90
@@ -299,10 +299,13 @@
       etota = energy_(0)
       etot = etota
       call enerprint(energy_)
+      if (.false.) then
       call hairpin(.true.,nharp,iharp)
       call secondary2(.true.)
+      endif
       if (minim) then
 !rc overlap test
+        print *,"overlap",searchsc,overlapsc
         if (overlapsc) then 
           print *, 'Calling OVERLAP_SC'
           call overlap_sc(fail)

diff --git a/source/xdrfpdb/Makefile_ifort b/source/xdrfpdb/Makefile_ifort
index bc89d8c..38ef9b8 100644 (file)
--- a/source/xdrfpdb/Makefile_ifort
+++ b/source/xdrfpdb/Makefile_ifort
@@ -26,7 +26,7 @@ OPT = #-CA -CB
 
 FFLAGS = -fpp -c ${OPT} 
 
-CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DSPLITELE -DPROCOR -DNEWUNRES -DXDRFPDB -CB -g
+CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DSPLITELE -DPROCOR -DNEWUNRES  -DXDRFPDB -CB -g
 
 M4     = m4
 M4FILE = underscore.m4

diff --git a/source/xdrfpdb/xdrf2pdb-m.F90 b/source/xdrfpdb/xdrf2pdb-m.F90
index f254b25..fe6eea7 100644 (file)
--- a/source/xdrfpdb/xdrf2pdb-m.F90
+++ b/source/xdrfpdb/xdrf2pdb-m.F90
@@ -119,10 +119,14 @@
        kk = kk + 1
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
+!#ifdef NEWUNRES
+!       call xdrffloat(ixdrf, uconst_back, iret)
+!#endif
+       call xdrffloat(ixdrf, t_bath, iret)
 #ifdef NEWUNRES
        call xdrffloat(ixdrf, uconst_back, iret)
 #endif
-       call xdrffloat(ixdrf, t_bath, iret)
+
        call xdrfint(ixdrf, nss, iret) 
        do j=1,nss
         call xdrfint(ixdrf, ihpb(j), iret)
@@ -137,8 +141,9 @@
        isize=0
        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
 
-
-!       write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
+       print *,"search here"
+       write (*,'(e15.8,2e15.5,2f12.5)') time,potE,uconst,t_bath,&
+        uconst_back
 !       write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
 !       write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
        do j=1,isize
@@ -162,7 +167,8 @@
          enddo
          call returnbox
          etot=potE
-         write (tytul,'(a,i6)') "Structure",kk
+!         write (tytul,'(a,i6)') "Structure",kk
+         write (tytul,'(a,i6,a,f8.3)') "Structure",kk,"Temp",t_bath
          call pdbout(etot,tytul,9)
        endif
       enddo