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zmiana do DiL
[unres.git]
/
source
/
unres
/
src_MD
/
parmread.F
diff --git
a/source/unres/src_MD/parmread.F
b/source/unres/src_MD/parmread.F
index
654c305
..
2e953a2
100644
(file)
--- a/
source/unres/src_MD/parmread.F
+++ b/
source/unres/src_MD/parmread.F
@@
-470,9
+470,9
@@
C
do i=-ntyp,-1
itortyp(i)=-itortyp(-i)
enddo
do i=-ntyp,-1
itortyp(i)=-itortyp(-i)
enddo
-c write (iout,*) 'ntortyp',ntortyp
+ write (iout,*) 'ntortyp',ntortyp
do i=0,ntortyp-1
do i=0,ntortyp-1
- do j=-ntortyp,ntortyp
+ do j=-ntortyp+1,ntortyp-1
read (itorp,*,end=113,err=113) nterm(i,j,iblock),
& nlor(i,j,iblock)
nterm(-i,-j,iblock)=nterm(i,j,iblock)
read (itorp,*,end=113,err=113) nterm(i,j,iblock),
& nlor(i,j,iblock)
nterm(-i,-j,iblock)=nterm(i,j,iblock)
@@
-484,8
+484,9
@@
c write (iout,*) 'ntortyp',ntortyp
& v2(k,i,j,iblock)
v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
& v2(k,i,j,iblock)
v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
- v0ij=v0ij+si*v1(k,i,j)
+ v0ij=v0ij+si*v1(k,i,j,iblock)
si=-si
si=-si
+ write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(k,-i,-j,iblock)
enddo
do k=1,nlor(i,j,iblock)
read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
enddo
do k=1,nlor(i,j,iblock)
read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
@@
-504,11
+505,12
@@
c write (iout,*) 'ntortyp',ntortyp
do j=1,ntortyp
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
do j=1,ntortyp
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
- do k=1,nterm(i,j)
- write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
+ do k=1,nterm(i,j,iblock)
+ write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
+ & v2(k,i,j,iblock)
enddo
write (iout,*) 'Lorenz constants'
enddo
write (iout,*) 'Lorenz constants'
- do k=1,nlor(i,j)
+ do k=1,nlor(i,j,iblock)
write (iout,'(3(1pe15.5))')
& vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
enddo
write (iout,'(3(1pe15.5))')
& vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
enddo