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critical bug in set_matrices
[unres4.git] / source / unres / io_config.f90
diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90
index e87516c..378086b 100644 (file)
--- a/source/unres/io_config.f90
+++ b/source/unres/io_config.f90
@@ -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) :: buse
       character(len=3) :: lancuch      !,ucase
 !el  local variables
       integer :: m,n,l,i,j,k,iblock,lll,llll,ll,nlobi,mm
@@ -1897,6 +1897,7 @@
 
 #endif      
       if (lprint) then
+        l=3
         write (iout,'(/a/)') 'Torsional constants:'
         do i=1,nsccortyp
           do j=1,nsccortyp
@@ -1941,88 +1942,88 @@
 
       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) (buse(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)') ('buse(',ii,')=',buse(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)=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)=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)=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)
+        B1(1,i)  = buse(3)
+        B1(2,i)  = buse(5)
+        B1(1,-i) = buse(3)
+        B1(2,-i) = -buse(5)
+!        buse1(1,i)=0.0d0
+!        buse1(2,i)=0.0d0
+        B1tilde(1,i) = buse(3)
+        B1tilde(2,i) =-buse(5)
+        B1tilde(1,-i) =-buse(3)
+        B1tilde(2,-i) =buse(5)
+!        buse1tilde(1,i)=0.0d0
+!        buse1tilde(2,i)=0.0d0
+        B2(1,i)  = buse(2)
+        B2(2,i)  = buse(4)
+        B2(1,-i)  =buse(2)
+        B2(2,-i)  =-buse(4)
+
+!        buse2(1,i)=0.0d0
+!        buse2(2,i)=0.0d0
+        CC(1,1,i)= buse(7)
+        CC(2,2,i)=-buse(7)
+        CC(2,1,i)= buse(9)
+        CC(1,2,i)= buse(9)
+        CC(1,1,-i)= buse(7)
+        CC(2,2,-i)=-buse(7)
+        CC(2,1,-i)=-buse(9)
+        CC(1,2,-i)=-buse(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)=buse(7)
+        Ctilde(1,2,i)=buse(9)
+        Ctilde(2,1,i)=-buse(9)
+        Ctilde(2,2,i)=buse(7)
+        Ctilde(1,1,-i)=buse(7)
+        Ctilde(1,2,-i)=-buse(9)
+        Ctilde(2,1,-i)=buse(9)
+        Ctilde(2,2,-i)=buse(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)= buse(6)
+        DD(2,2,i)=-buse(6)
+        DD(2,1,i)= buse(8)
+        DD(1,2,i)= buse(8)
+        DD(1,1,-i)= buse(6)
+        DD(2,2,-i)=-buse(6)
+        DD(2,1,-i)=-buse(8)
+        DD(1,2,-i)=-buse(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)=buse(6)
+        Dtilde(1,2,i)=buse(8)
+        Dtilde(2,1,i)=-buse(8)
+        Dtilde(2,2,i)=buse(6)
+        Dtilde(1,1,-i)=buse(6)
+        Dtilde(1,2,-i)=-buse(8)
+        Dtilde(2,1,-i)=buse(8)
+        Dtilde(2,2,-i)=buse(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)= buse(10)+buse(11)
+        EE(2,2,i)=-buse(10)+buse(11)
+        EE(2,1,i)= buse(12)-buse(13)
+        EE(1,2,i)= buse(12)+buse(13)
+        EE(1,1,-i)= buse(10)+buse(11)
+        EE(2,2,-i)=-buse(10)+buse(11)
+        EE(2,1,-i)=-buse(12)+buse(13)
+        EE(1,2,-i)=-buse(12)-buse(13)
 
 !        ee(1,1,i)=1.0d0
 !        ee(2,2,i)=1.0d0
@@ -2435,7 +2436,7 @@
         read(isidep_scbase,*) &
        dhead_scbasei(i,j), &
        dhead_scbasej(i,j), &
-       rborn_scbasei(i,j),rborn_scbasej(j,i)
+       rborn_scbasei(i,j),rborn_scbasej(i,j)
         read(isidep_scbase,*) &
        (wdipdip_scbase(k,i,j),k=1,3), &
        (wqdip_scbase(k,i,j),k=1,2)
UNRESPACK 4.x