From 545cf9507d923cdf917d80ed079c753702c68840 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Wed, 5 Oct 2022 14:00:51 +0200 Subject: [PATCH 1/1] changes need for chamm-gui --- source/unres/geometry.F90 | 4 ++-- source/unres/io.F90 | 1 + source/unres/io_config.F90 | 5 +++-- source/unres/unres.F90 | 3 +++ source/xdrfpdb/Makefile_ifort | 2 +- source/xdrfpdb/xdrf2pdb-m.F90 | 14 ++++++++++---- 6 files changed, 20 insertions(+), 9 deletions(-) diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90 index bc66711..60c888f 100644 --- 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 --- 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 --- 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 --- 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 --- a/source/xdrfpdb/Makefile_ifort +++ b/source/xdrfpdb/Makefile_ifort @@ -26,7 +26,7 @@ OPT = #-CA -CB FFLAGS = -fpp -c ${OPT} -CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DSPLITELE -DPROCOR -DNEWUNRES -DXDRFPDB -CB -g +CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DSPLITELE -DPROCOR -DNEWUNRES -DXDRFPDB -CB -g M4 = m4 M4FILE = underscore.m4 diff --git a/source/xdrfpdb/xdrf2pdb-m.F90 b/source/xdrfpdb/xdrf2pdb-m.F90 index f254b25..fe6eea7 100644 --- a/source/xdrfpdb/xdrf2pdb-m.F90 +++ b/source/xdrfpdb/xdrf2pdb-m.F90 @@ -119,10 +119,14 @@ kk = kk + 1 call xdrffloat(ixdrf, potE, iret) call xdrffloat(ixdrf, uconst, iret) +!#ifdef NEWUNRES +! call xdrffloat(ixdrf, uconst_back, iret) +!#endif + call xdrffloat(ixdrf, t_bath, iret) #ifdef NEWUNRES call xdrffloat(ixdrf, uconst_back, iret) #endif - call xdrffloat(ixdrf, t_bath, iret) + call xdrfint(ixdrf, nss, iret) do j=1,nss call xdrfint(ixdrf, ihpb(j), iret) @@ -137,8 +141,9 @@ isize=0 call xdrf3dfcoord(ixdrf, coord, isize, prec, iret) - -! write (*,'(e15.8,2e15.5,f12.5,$)') 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 -- 1.7.9.5