X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fio_wham.f90;h=399dc1a2ac278c24d9d607547c9f995950242384;hb=9bed09ef53885a28392d806dee8108c48a7cef9d;hp=eaea35f0ea61c299e4b9c34a9efe2784102ad781;hpb=299e2c41124d3fa8adba7244716515a2cc160ed1;p=unres4.git diff --git a/source/wham/io_wham.f90 b/source/wham/io_wham.f90 index eaea35f..399dc1a 100644 --- a/source/wham/io_wham.f90 +++ b/source/wham/io_wham.f90 @@ -294,8 +294,8 @@ use geometry_data use energy_data - use control_data, only: maxtor,maxterm,maxlor,maxterm_sccor,& - maxtermd_1,maxtermd_2,maxthetyp,maxthetyp1 + use control_data, only: maxterm,maxlor,maxterm_sccor,& !maxtor + maxtermd_1,maxtermd_2 !,maxthetyp,maxthetyp1 use MD_data !el use MPI_data !el use map_data @@ -683,27 +683,27 @@ allocate(ww(max_eneW)) !---------------------------------------------------- allocate(ithetyp(-ntyp1:ntyp1)) !(-ntyp1:ntyp1) - allocate(aa0thet(-maxthetyp1:maxthetyp1,& - -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)) + allocate(aa0thet(-nthetyp-1:nthetyp+1,& + -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2)) !(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2) - allocate(aathet(ntheterm,-maxthetyp1:maxthetyp1,& - -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)) + allocate(aathet(ntheterm,-nthetyp-1:nthetyp+1,& + -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2)) !(maxtheterm,-maxthetyp1:maxthetyp1,& ! -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2) - allocate(bbthet(nsingle,ntheterm2,-maxthetyp1:maxthetyp1,& - -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)) - allocate(ccthet(nsingle,ntheterm2,-maxthetyp1:maxthetyp1,& - -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)) - allocate(ddthet(nsingle,ntheterm2,-maxthetyp1:maxthetyp1,& - -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)) - allocate(eethet(nsingle,ntheterm2,-maxthetyp1:maxthetyp1,& - -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)) + allocate(bbthet(nsingle,ntheterm2,-nthetyp-1:nthetyp+1,& + -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2)) + allocate(ccthet(nsingle,ntheterm2,-nthetyp-1:nthetyp+1,& + -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2)) + allocate(ddthet(nsingle,ntheterm2,-nthetyp-1:nthetyp+1,& + -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2)) + allocate(eethet(nsingle,ntheterm2,-nthetyp-1:nthetyp+1,& + -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2)) !(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,& ! -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2) - allocate(ffthet(ndouble,ndouble,ntheterm3,-maxthetyp1:maxthetyp1,& - -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)) - allocate(ggthet(ndouble,ndouble,ntheterm3,-maxthetyp1:maxthetyp1,& - -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)) + allocate(ffthet(ndouble,ndouble,ntheterm3,-nthetyp-1:nthetyp+1,& + -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2)) + allocate(ggthet(ndouble,ndouble,ntheterm3,-nthetyp-1:nthetyp+1,& + -nthetyp-1:nthetyp+1,-nthetyp-1:nthetyp+1,2)) !(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,& ! -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)) @@ -713,34 +713,15 @@ allocate(ww(max_eneW)) ithetyp(i)=-ithetyp(-i) enddo ! write (iout,*) "tu dochodze" - do iblock=1,2 - do i=-maxthetyp,maxthetyp - do j=-maxthetyp,maxthetyp - do k=-maxthetyp,maxthetyp - aa0thet(i,j,k,iblock)=0.0d0 - do l=1,ntheterm - aathet(l,i,j,k,iblock)=0.0d0 - enddo - do l=1,ntheterm2 - do m=1,nsingle - bbthet(m,l,i,j,k,iblock)=0.0d0 - ccthet(m,l,i,j,k,iblock)=0.0d0 - ddthet(m,l,i,j,k,iblock)=0.0d0 - eethet(m,l,i,j,k,iblock)=0.0d0 - enddo - enddo - do l=1,ntheterm3 - do m=1,ndouble - do mm=1,ndouble - ffthet(mm,m,l,i,j,k,iblock)=0.0d0 - ggthet(mm,m,l,i,j,k,iblock)=0.0d0 - enddo - enddo - enddo - enddo - enddo - enddo - enddo + aa0thet(:,:,:,:)=0.0d0 + aathet(:,:,:,:,:)=0.0d0 + bbthet(:,:,:,:,:,:)=0.0d0 + ccthet(:,:,:,:,:,:)=0.0d0 + ddthet(:,:,:,:,:,:)=0.0d0 + eethet(:,:,:,:,:,:)=0.0d0 + ffthet(:,:,:,:,:,:,:)=0.0d0 + ggthet(:,:,:,:,:,:,:)=0.0d0 + do iblock=1,2 do i=0,nthetyp do j=-nthetyp,nthetyp @@ -1929,7 +1910,7 @@ enddo return 1 endif call readi(controlcard,"NPARMSET",nparmset,1) -write(iout,*)"in read_gen data" +!elwrite(iout,*)"in read_gen data" separate_parset = index(controlcard,"SEPARATE_PARSET").gt.0 call readi(controlcard,"IPARMPRINT",iparmprint,1) write (iout,*) "PARMPRINT",iparmprint @@ -1938,7 +1919,7 @@ write(iout,*)"in read_gen data" nparmset, Max_Parm return 1 endif -write(iout,*)"in read_gen data" +!elwrite(iout,*)"in read_gen data" call readi(controlcard,"MAXIT",maxit,5000) call reada(controlcard,"FIMIN",fimin,1.0d-3) call readi(controlcard,"ENSEMBLES",ensembles,0) @@ -1948,7 +1929,7 @@ write(iout,*)"in read_gen data" call multreadi(controlcard,"ISAMPL",isampl,nparmset,1) write (iout,*) "MaxSlice",MaxSlice call readi(controlcard,"NSLICE",nslice,1) -write(iout,*)"in read_gen data" +!elwrite(iout,*)"in read_gen data" call flush(iout) if (nslice.gt.MaxSlice) then write (iout,*) "Error: parameter out of range: NSLICE",nslice,& @@ -2358,7 +2339,7 @@ write(iout,*)"in read_gen data" !el integer ilen !el external ilen integer :: i,j,k -write(iout,*)"jestesmy w read_compar" +!elwrite(iout,*)"jestesmy w read_compar" call card_concat(controlcard,.true.) pdbref=(index(controlcard,'PDBREF').gt.0) call reada(controlcard,'CUTOFF_UP',rmscut_base_up,4.0d0) @@ -2562,8 +2543,9 @@ write(iout,*)"jestesmy w read_compar" do i=1,nres itype_pdb(i)=itype(i) enddo -write(iout,*)"jestesmy przed readpdb" + call readpdb + do i=1,nres iaux=itype_pdb(i) itype_pdb(i)=itype(i)