ifdef poporawa

diff --git a/source/unres/compare.F90 b/source/unres/compare.F90
index c938098..36fcbad 100644 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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 (file)
--- 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)