From: Emilia Lubecka Date: Fri, 10 Mar 2017 14:12:58 +0000 (+0100) Subject: small cleaning X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=05fce52032feb59f7e96cd897fb82ca2aa90a888;p=unres4.git small cleaning --- diff --git a/source/unres/cinfo.f90 b/source/unres/cinfo.f90 index e8a4224..d38c220 100644 --- a/source/unres/cinfo.f90 +++ b/source/unres/cinfo.f90 @@ -1,12 +1,12 @@ ! DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -! 0 40376 55 +! 0 40376 67 subroutine cinfo ! include 'COMMON.IOUNITS' use io_units write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.40376 build 55' - write(iout,*)'compiled Fri Feb 17 01:55:34 2017' - write(iout,*)'compiled by czarek@piasek4' + write(iout,*)'Version 0.40376 build 67' + write(iout,*)'compiled Fri Mar 10 14:56:02 2017' + write(iout,*)'compiled by emilial@piasek4' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 3.2.0-111-generic ' write(iout,*)'OS version:',& diff --git a/source/unres/energy.f90 b/source/unres/energy.f90 index 2fdb065..fdf4576 100644 --- a/source/unres/energy.f90 +++ b/source/unres/energy.f90 @@ -15983,10 +15983,8 @@ allocate(mu(2,nres)) allocate(muder(2,nres)) allocate(Ub2(2,nres)) - do i=1,nres - Ub2(1,i)=0.0d0 - Ub2(2,i)=0.0d0 - enddo + Ub2(1,:)=0.0d0 + Ub2(2,:)=0.0d0 allocate(Ub2der(2,nres)) allocate(Ctobr(2,nres)) allocate(Ctobrder(2,nres)) @@ -16169,9 +16167,7 @@ ! allocate(qinfrag(50,nprocs/20),wfrag(50,nprocs/20)) !(50,maxprocs/20) ! allocate(qinpair(100,nprocs/20),wpair(100,nprocs/20)) !(100,maxprocs/20) allocate(mset(0:nprocs)) !(maxprocs/20) - do i=0,nprocs - mset(i)=0 - enddo + mset(:)=0 ! allocate(ifrag(2,50,nprocs/20)) !(2,50,maxprocs/20) ! allocate(ipair(2,100,nprocs/20)) !(2,100,maxprocs/20) allocate(dUdconst(3,0:nres)) @@ -16190,11 +16186,11 @@ ! and side-chain vectors in theta or phi. allocate(dyn_ssbond_ij(0:nres+4,0:nres+4)) !(maxres,maxres) - do i=1,nres - do j=i+1,nres - dyn_ssbond_ij(i,j)=1.0d300 - enddo - enddo +! do i=1,nres +! do j=i+1,nres + dyn_ssbond_ij(:,:)=1.0d300 +! enddo +! enddo if (nss.gt.0) then allocate(idssb(nss),jdssb(nss)) @@ -16202,9 +16198,7 @@ endif allocate(dyn_ss_mask(nres)) !(maxres) - do i=1,nres - dyn_ss_mask(i)=.false. - enddo + dyn_ss_mask(:)=.false. !---------------------- ! common.sccor ! Parameters of the SCCOR term diff --git a/source/unres/geometry.f90 b/source/unres/geometry.f90 index 7a91cc7..0f3febc 100644 --- a/source/unres/geometry.f90 +++ b/source/unres/geometry.f90 @@ -3524,31 +3524,19 @@ ! if(.not.allocated(dc_norm2)) allocate(dc_norm2(3,0:nres2+2)) !(3,0:maxres2) if(.not.allocated(dc_norm2)) then allocate(dc_norm2(3,0:nres2+2)) !(3,0:maxres2) - do i=0,nres2+2 - dc_norm2(1,i)=0.d0 - dc_norm2(2,i)=0.d0 - dc_norm2(3,i)=0.d0 - enddo + dc_norm2(:,:)=0.d0 endif ! !el if(.not.allocated(dc_norm)) !elwrite(iout,*) "jestem w alloc geo 1" if(.not.allocated(dc_norm)) then allocate(dc_norm(3,0:nres2+2)) !(3,0:maxres2) - do i=0,nres2+2 - dc_norm(1,i)=0.d0 - dc_norm(2,i)=0.d0 - dc_norm(3,i)=0.d0 - enddo + dc_norm(:,:)=0.d0 endif !elwrite(iout,*) "jestem w alloc geo 1" allocate(xloc(3,nres),xrot(3,nres)) !elwrite(iout,*) "jestem w alloc geo 1" - do i=1,nres - do j=1,3 - xloc(j,i)=0.0D0 - enddo - enddo + xloc(:,:)=0.0D0 !elwrite(iout,*) "jestem w alloc geo 1" allocate(dc_work(6*nres)) !(MAXRES6) maxres6=6*maxres ! common /rotmat/ @@ -3597,13 +3585,9 @@ #if defined(WHAM_RUN) || defined(CLUSTER) allocate(vbld(2*nres)) - do i=1,2*nres - vbld(i)=0.d0 - enddo + vbld(:)=0.d0 allocate(vbld_inv(2*nres)) - do i=1,2*nres - vbld_inv(i)=0.d0 - enddo + vbld_inv(:)=0.d0 #endif return diff --git a/source/unres/io.f90 b/source/unres/io.f90 index 4936ea8..243c8b6 100644 --- a/source/unres/io.f90 +++ b/source/unres/io.f90 @@ -703,16 +703,10 @@ allocate(itype(maxres)) !(maxres) ! ! Zero out tables. -! - do i=1,2*maxres - do j=1,3 - c(j,i)=0.0D0 - dc(j,i)=0.0D0 - enddo - enddo - do i=1,maxres - itype(i)=0 - enddo +! + c(:,:)=0.0D0 + dc(:,:)=0.0D0 + itype(:)=0 !----------------------------- ! ! Body @@ -973,6 +967,7 @@ ! allocate(dc(3,0:2*nres+2)) ! allocate(itype(nres+2)) allocate(itel(nres+2)) + itel(:)=0 ! do i=1,2*nres+2 ! do j=1,3 @@ -980,10 +975,10 @@ ! dc(j,i)=dc_alloc(j,i) ! enddo ! enddo - do i=1,nres+2 +! do i=1,nres+2 ! itype(i)=itype_alloc(i) - itel(i)=0 - enddo +! itel(i)=0 +! enddo !-------------------------- do i=1,nres #ifdef PROCOR diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90 index 393bfa4..aedb3dd 100644 --- a/source/unres/io_config.f90 +++ b/source/unres/io_config.f90 @@ -832,26 +832,15 @@ allocate(bthet(2,-ntyp:ntyp,-1:1,-1:1)) !(2,-ntyp:ntyp,-1:1,-1:1) allocate(polthet(0:3,-ntyp:ntyp)) !(0:3,-ntyp:ntyp) allocate(gthet(3,-ntyp:ntyp)) !(3,-ntyp:ntyp) - do i=-ntyp,ntyp - a0thet(i)=0.0D0 - do j=1,2 - do ichir1=-1,1 - do ichir2=-1,1 - athet(j,i,ichir1,ichir2)=0.0D0 - bthet(j,i,ichir1,ichir2)=0.0D0 - enddo - enddo - enddo - do j=0,3 - polthet(j,i)=0.0D0 - enddo - do j=1,3 - gthet(j,i)=0.0D0 - enddo - theta0(i)=0.0D0 - sig0(i)=0.0D0 - sigc0(i)=0.0D0 - enddo + + a0thet(:)=0.0D0 + athet(:,:,:,:)=0.0D0 + bthet(:,:,:,:)=0.0D0 + polthet(:,:)=0.0D0 + gthet(:,:)=0.0D0 + theta0(:)=0.0D0 + sig0(:)=0.0D0 + sigc0(:)=0.0D0 #ifdef CRYST_THETA ! @@ -998,34 +987,16 @@ do i=-ntyp1,-1 ithetyp(i)=-ithetyp(-i) enddo - 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 + ! VAR:iblock means terminally blocking group 1=non-proline 2=proline do iblock=1,2 ! VAR:ntethtyp is type of theta potentials type currently 0=glycine @@ -1230,28 +1201,13 @@ allocate(censc(3,maxlob,-ntyp:ntyp)) !(3,maxlob,-ntyp:ntyp) allocate(gaussc(3,3,maxlob,-ntyp:ntyp)) !(3,3,maxlob,-ntyp:ntyp) - do i=1,ntyp - do j=1,maxlob - bsc(j,i)=0.0D0 - nlob(i)=0 - enddo - enddo - nlob(ntyp1)=0 - dsc(ntyp1)=0.0D0 - - do i=-ntyp,ntyp - do j=1,maxlob - do k=1,3 - censc(k,j,i)=0.0D0 - enddo - do k=1,3 - do l=1,3 - gaussc(l,k,j,i)=0.0D0 - enddo - enddo - enddo - enddo - + bsc(:,:)=0.0D0 + nlob(:)=0 + nlob(:)=0 + dsc(:)=0.0D0 + censc(:,:,:)=0.0D0 + gaussc(:,:,:,:)=0.0D0 + #ifdef CRYST_SC ! ! Read the parameters of the probability distribution/energy expression @@ -1454,14 +1410,8 @@ allocate(v1(maxterm,-ntortyp:ntortyp,-ntortyp:ntortyp,2)) allocate(v2(maxterm,-ntortyp:ntortyp,-ntortyp:ntortyp,2)) !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2) !el--------------------------- - do iblock=1,2 - do i=-ntortyp,ntortyp - do j=-ntortyp,ntortyp - nterm(i,j,iblock)=0 - nlor(i,j,iblock)=0 - enddo - enddo - enddo + nterm(:,:,:)=0 + nlor(:,:,:)=0 !el--------------------------- read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp) @@ -1966,16 +1916,14 @@ allocate(eps_scp(ntyp,2),rscp(ntyp,2)) !(ntyp,2) allocate(sigma0(ntyp),rr0(ntyp),sigii(ntyp)) !(ntyp) allocate(chip(ntyp1),alp(ntyp1)) !(ntyp) - do i=1,ntyp - do j=1,ntyp - augm(i,j)=0.0D0 - enddo - chip(i)=0.0D0 - alp(i)=0.0D0 - sigma0(i)=0.0D0 - sigii(i)=0.0D0 - rr0(i)=0.0D0 - enddo + + augm(:,:)=0.0D0 + chip(:)=0.0D0 + alp(:)=0.0D0 + sigma0(:)=0.0D0 + sigii(:)=0.0D0 + rr0(:)=0.0D0 + !-------------------------------- read (isidep,*,end=117,err=117) ipot,expon @@ -2077,15 +2025,12 @@ !el from module energy - COMMON.INTERACT------- allocate(aa(ntyp1,ntyp1),bb(ntyp1,ntyp1),chi(ntyp1,ntyp1)) !(ntyp,ntyp) allocate(sigma(0:ntyp1,0:ntyp1),r0(ntyp1,ntyp1)) !(0:ntyp1,0:ntyp1) - do i=1,ntyp1 - do j=1,ntyp1 - aa(i,j)=0.0D0 - bb(i,j)=0.0D0 - chi(i,j)=0.0D0 - sigma(i,j)=0.0D0 - r0(i,j)=0.0D0 - enddo - enddo + aa(:,:)=0.0D0 + bb(:,:)=0.0D0 + chi(:,:)=0.0D0 + sigma(:,:)=0.0D0 + r0(:,:)=0.0D0 + !-------------------------------- do i=2,ntyp @@ -2162,11 +2107,7 @@ enddo allocate(aad(ntyp,2),bad(ntyp,2)) !(ntyp,2) - do i=1,ntyp - do j=1,2 - bad(i,j)=0.0D0 - enddo - enddo + bad(:,:)=0.0D0 #ifdef OLDSCP ! @@ -2655,34 +2596,9 @@ !!!el if(.not.allocated(theta)) then allocate(theta(nres+2)) -! allocate(phi(nres+2)) -! allocate(alph(nres+2)) -! allocate(omeg(nres+2)) - do i=1,nres+2 - theta(i)=0.0d0 -! phi(i)=0.0d0 -! alph(i)=0.0d0 -! omeg(i)=0.0d0 - enddo + theta(:)=0.0d0 endif -! allocate(costtab(nres)) -! allocate(sinttab(nres)) -! allocate(cost2tab(nres)) -! allocate(sint2tab(nres)) -! allocate(xxref(nres)) -! allocate(yyref(nres)) -! allocate(zzref(nres)) !(maxres) -! do i=1,nres -! costtab(i)=0.0d0 -! sinttab(i)=0.0d0 -! cost2tab(i)=0.0d0 -! sint2tab(i)=0.0d0 -! xxref(i)=0.0d0 -! yyref(i)=0.0d0 -! zzref(i)=0.0d0 -! enddo - -! endif + if(.not.allocated(phi)) allocate(phi(nres+2)) if(.not.allocated(alph)) allocate(alph(nres+2)) if(.not.allocated(omeg)) allocate(omeg(nres+2)) @@ -2698,17 +2614,11 @@ if(.not.allocated(dc_norm)) then ! if(.not.allocated(dc_norm)) allocate(dc_norm(3,0:2*nres+2)) allocate(dc_norm(3,0:2*nres+2)) - do i=0,2*nres+2 - dc_norm(1,i)=0.d0 - dc_norm(2,i)=0.d0 - dc_norm(3,i)=0.d0 - enddo + dc_norm(:,:)=0.d0 endif call int_from_cart(.true.,.false.) - call sc_loc_geom(.true.) -! call sc_loc_geom(.false.) -! wczesbiej bylo false + call sc_loc_geom(.false.) do i=1,nres thetaref(i)=theta(i) phiref(i)=phi(i) diff --git a/source/wham/cinfo.f90 b/source/wham/cinfo.f90 index c50d882..b5814f0 100644 --- a/source/wham/cinfo.f90 +++ b/source/wham/cinfo.f90 @@ -1,12 +1,12 @@ ! DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -! 0 0 1257 +! 0 0 1262 subroutine cinfo ! include 'COMMON.IOUNITS' use IO_UNITS write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 1257' - write(iout,*)'compiled Wed Feb 15 09:01:33 2017' - write(iout,*)'compiled by czarek@piasek4' + write(iout,*)'Version 0.0 build 1262' + write(iout,*)'compiled Fri Mar 10 14:57:31 2017' + write(iout,*)'compiled by emilial@piasek4' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 3.2.0-111-generic ' write(iout,*)'OS version:',& diff --git a/source/wham/conform_compar.f90 b/source/wham/conform_compar.f90 index e983f7f..701e920 100644 --- a/source/wham/conform_compar.f90 +++ b/source/wham/conform_compar.f90 @@ -3511,7 +3511,7 @@ use w_comm_local integer :: nfrg,nlev -write(iout,*) "in alloc conpar arrays: nlevel=", nlevel," nfrag(1)=",nfrag(1) +!write(iout,*) "in alloc conpar arrays: nlevel=", nlevel," nfrag(1)=",nfrag(1) !------------------------ ! commom.contacts ! common /contacts/