From: Emilia Lubecka Date: Fri, 16 Mar 2018 15:51:53 +0000 (+0100) Subject: ifdef poporawa X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=refs%2Fheads%2Fdevel;p=unres4.git ifdef poporawa --- diff --git a/source/unres/compare.F90 b/source/unres/compare.F90 index c938098..36fcbad 100644 --- a/source/unres/compare.F90 +++ b/source/unres/compare.F90 @@ -5,7 +5,7 @@ use geometry_data use energy_data use control_data -#if .not. defined WHAM_RUN && .not. defined CLUSTER +#if !defined(WHAM_RUN) && !defined(CLUSTER) use compare_data use io_base use io_config @@ -21,7 +21,7 @@ ! !----------------------------------------------------------------------------- contains -#if .not. defined WHAM_RUN && .not. defined CLUSTER +#if !defined(WHAM_RUN) && !defined(CLUSTER) !----------------------------------------------------------------------------- ! contact.f !----------------------------------------------------------------------------- diff --git a/source/unres/control.F90 b/source/unres/control.F90 index cc50b02..85972bc 100644 --- a/source/unres/control.F90 +++ b/source/unres/control.F90 @@ -123,7 +123,7 @@ !local variables el integer :: i,j,k,l,ichir1,ichir2,iblock,m,maxit -#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) +#if !defined(WHAM_RUN) && !defined(CLUSTER) mask_r=.false. #ifndef ISNAN ! NaNQ initialization @@ -1754,7 +1754,7 @@ ! timlim=batime-150.0 ! Calculate the initial time, if it is not zero (e.g. for the SUN). stime=tcpu() -#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) +#if !defined(WHAM_RUN) && !defined(CLUSTER) #ifdef MPI walltime=MPI_WTIME() time_reduce=0.0d0 diff --git a/source/unres/geometry.f90 b/source/unres/geometry.f90 index 951e8eb..9737d1a 100644 --- a/source/unres/geometry.f90 +++ b/source/unres/geometry.f90 @@ -540,7 +540,7 @@ #endif return end subroutine int_from_cart1 -#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) +#if !defined(WHAM_RUN) && !defined(CLUSTER) !----------------------------------------------------------------------------- ! check_sc_distr.f !----------------------------------------------------------------------------- @@ -771,7 +771,7 @@ thetnorm=xx return end function thetnorm -#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) +#if !defined(WHAM_RUN) && !defined(CLUSTER) !----------------------------------------------------------------------------- subroutine var_to_geom_restr(n,xx) ! @@ -1828,7 +1828,7 @@ dist=dsqrt(x12*x12+y12*y12+z12*z12) return end function dist -#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) +#if !defined(WHAM_RUN) && !defined(CLUSTER) !----------------------------------------------------------------------------- ! local_move.f !----------------------------------------------------------------------------- @@ -3048,7 +3048,7 @@ enddo return end subroutine sccenter -#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) +#if !defined(WHAM_RUN) && !defined(CLUSTER) !----------------------------------------------------------------------------- subroutine bond_regular use calc_data @@ -3419,7 +3419,7 @@ ! The side-chain vector derivatives return end subroutine int_to_cart -#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) +#if !defined(WHAM_RUN) && !defined(CLUSTER) !----------------------------------------------------------------------------- ! readrtns_CSA.F !----------------------------------------------------------------------------- diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90 index d3c0368..0c2d645 100644 --- a/source/unres/io_config.f90 +++ b/source/unres/io_config.f90 @@ -30,7 +30,7 @@ ! !----------------------------------------------------------------------------- contains -#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) +#if !defined(WHAM_RUN) && !defined(CLUSTER) !----------------------------------------------------------------------------- ! bank.F io_csa !----------------------------------------------------------------------------- @@ -735,7 +735,7 @@ character(len=1) :: toronelet(-2:2) = (/"p","a","G","A","P"/) logical :: lprint,LaTeX real(kind=8),dimension(3,3,maxlob) :: blower !(3,3,maxlob) - real(kind=8),dimension(13) :: b + real(kind=8),dimension(13) :: bN character(len=3) :: lancuch !,ucase !el local variables integer :: m,n,l,i,j,k,iblock,lll,llll,ll,nlobi,mm @@ -1782,88 +1782,88 @@ do i=0,nloctyp-1 read (ifourier,*,end=115,err=115) - read (ifourier,*,end=115,err=115) (b(ii),ii=1,13) + read (ifourier,*,end=115,err=115) (bN(ii),ii=1,13) if (lprint) then write (iout,*) 'Type',i - write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13) + write (iout,'(a,i2,a,f10.5)') ('bN(',ii,')=',bN(ii),ii=1,13) endif - B1(1,i) = b(3) - B1(2,i) = b(5) - B1(1,-i) = b(3) - B1(2,-i) = -b(5) + B1(1,i) = bN(3) + B1(2,i) = bN(5) + B1(1,-i) = bN(3) + B1(2,-i) = -bN(5) ! b1(1,i)=0.0d0 ! b1(2,i)=0.0d0 - B1tilde(1,i) = b(3) - B1tilde(2,i) =-b(5) - B1tilde(1,-i) =-b(3) - B1tilde(2,-i) =b(5) + B1tilde(1,i) = bN(3) + B1tilde(2,i) =-bN(5) + B1tilde(1,-i) =-bN(3) + B1tilde(2,-i) =bN(5) ! b1tilde(1,i)=0.0d0 ! b1tilde(2,i)=0.0d0 - B2(1,i) = b(2) - B2(2,i) = b(4) - B2(1,-i) =b(2) - B2(2,-i) =-b(4) + B2(1,i) = bN(2) + B2(2,i) = bN(4) + B2(1,-i) =bN(2) + B2(2,-i) =-bN(4) ! b2(1,i)=0.0d0 ! b2(2,i)=0.0d0 - CC(1,1,i)= b(7) - CC(2,2,i)=-b(7) - CC(2,1,i)= b(9) - CC(1,2,i)= b(9) - CC(1,1,-i)= b(7) - CC(2,2,-i)=-b(7) - CC(2,1,-i)=-b(9) - CC(1,2,-i)=-b(9) + CC(1,1,i)= bN(7) + CC(2,2,i)=-bN(7) + CC(2,1,i)= bN(9) + CC(1,2,i)= bN(9) + CC(1,1,-i)= bN(7) + CC(2,2,-i)=-bN(7) + CC(2,1,-i)=-bN(9) + CC(1,2,-i)=-bN(9) ! CC(1,1,i)=0.0d0 ! CC(2,2,i)=0.0d0 ! CC(2,1,i)=0.0d0 ! CC(1,2,i)=0.0d0 - Ctilde(1,1,i)=b(7) - Ctilde(1,2,i)=b(9) - Ctilde(2,1,i)=-b(9) - Ctilde(2,2,i)=b(7) - Ctilde(1,1,-i)=b(7) - Ctilde(1,2,-i)=-b(9) - Ctilde(2,1,-i)=b(9) - Ctilde(2,2,-i)=b(7) + Ctilde(1,1,i)=bN(7) + Ctilde(1,2,i)=bN(9) + Ctilde(2,1,i)=-bN(9) + Ctilde(2,2,i)=bN(7) + Ctilde(1,1,-i)=bN(7) + Ctilde(1,2,-i)=-bN(9) + Ctilde(2,1,-i)=bN(9) + Ctilde(2,2,-i)=bN(7) ! Ctilde(1,1,i)=0.0d0 ! Ctilde(1,2,i)=0.0d0 ! Ctilde(2,1,i)=0.0d0 ! Ctilde(2,2,i)=0.0d0 - DD(1,1,i)= b(6) - DD(2,2,i)=-b(6) - DD(2,1,i)= b(8) - DD(1,2,i)= b(8) - DD(1,1,-i)= b(6) - DD(2,2,-i)=-b(6) - DD(2,1,-i)=-b(8) - DD(1,2,-i)=-b(8) + DD(1,1,i)= bN(6) + DD(2,2,i)=-bN(6) + DD(2,1,i)= bN(8) + DD(1,2,i)= bN(8) + DD(1,1,-i)= bN(6) + DD(2,2,-i)=-bN(6) + DD(2,1,-i)=-bN(8) + DD(1,2,-i)=-bN(8) ! DD(1,1,i)=0.0d0 ! DD(2,2,i)=0.0d0 ! DD(2,1,i)=0.0d0 ! DD(1,2,i)=0.0d0 - Dtilde(1,1,i)=b(6) - Dtilde(1,2,i)=b(8) - Dtilde(2,1,i)=-b(8) - Dtilde(2,2,i)=b(6) - Dtilde(1,1,-i)=b(6) - Dtilde(1,2,-i)=-b(8) - Dtilde(2,1,-i)=b(8) - Dtilde(2,2,-i)=b(6) + Dtilde(1,1,i)=bN(6) + Dtilde(1,2,i)=bN(8) + Dtilde(2,1,i)=-bN(8) + Dtilde(2,2,i)=bN(6) + Dtilde(1,1,-i)=bN(6) + Dtilde(1,2,-i)=-bN(8) + Dtilde(2,1,-i)=bN(8) + Dtilde(2,2,-i)=bN(6) ! Dtilde(1,1,i)=0.0d0 ! Dtilde(1,2,i)=0.0d0 ! Dtilde(2,1,i)=0.0d0 ! Dtilde(2,2,i)=0.0d0 - EE(1,1,i)= b(10)+b(11) - EE(2,2,i)=-b(10)+b(11) - EE(2,1,i)= b(12)-b(13) - EE(1,2,i)= b(12)+b(13) - EE(1,1,-i)= b(10)+b(11) - EE(2,2,-i)=-b(10)+b(11) - EE(2,1,-i)=-b(12)+b(13) - EE(1,2,-i)=-b(12)-b(13) + EE(1,1,i)= bN(10)+bN(11) + EE(2,2,i)=-bN(10)+bN(11) + EE(2,1,i)= bN(12)-bN(13) + EE(1,2,i)= bN(12)+bN(13) + EE(1,1,-i)= bN(10)+bN(11) + EE(2,2,-i)=-bN(10)+bN(11) + EE(2,1,-i)=-bN(12)+bN(13) + EE(1,2,-i)=-bN(12)-bN(13) ! ee(1,1,i)=1.0d0 ! ee(2,2,i)=1.0d0 @@ -2872,7 +2872,7 @@ return end subroutine readpdb -#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER) +#if !defined(WHAM_RUN) && !defined(CLUSTER) !----------------------------------------------------------------------------- ! readrtns_CSA.F !----------------------------------------------------------------------------- diff --git a/source/unres/regularize.f90 b/source/unres/regularize.f90 index 70214b7..c9a426d 100644 --- a/source/unres/regularize.f90 +++ b/source/unres/regularize.f90 @@ -3,12 +3,12 @@ use io_units use geometry_data use energy_data -#if .not. defined WHAM_RUN && .not. defined CLUSTER +#if !defined(WHAM_RUN) && !defined(CLUSTER) use minim_data, only: maxfun,rtolf #endif implicit none contains -#if .not. defined WHAM_RUN && .not. defined CLUSTER +#if !defined(WHAM_RUN) && !defined(CLUSTER) !----------------------------------------------------------------------------- ! regularize.F !----------------------------------------------------------------------------- @@ -488,7 +488,7 @@ 10 c(i,j)=c(i,j)+a(i,k)*b(k,j) return end subroutine mmmul -#if .not. defined WHAM_RUN || .not. defined CLUSTER +#if !defined(WHAM_RUN) || !defined(CLUSTER) !----------------------------------------------------------------------------- subroutine matvec(uvec,tmat,pvec,nback)