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440d63b)
dodanie licznie katow tau w int_from_cart oraz diagonostyki w przypadku
gdy liczona energia jest odmienna od energii czytanej
+bin/unres/MD/unres_ifort_MPICH_GAB_czyt.exe
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.0 build 567'
- write(iout,*)'compiled Thu Jul 5 04:03:19 2012'
+ write(iout,*)'Version 0.0 build 569'
+ write(iout,*)'compiled Fri Jul 6 03:16:39 2012'
write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
-c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
esccor=0.0D0
do i=itau_start,itau_end
esccor_ii=0.0D0
esccor=0.0D0
do i=itau_start,itau_end
esccor_ii=0.0D0
enddo
be=0.0D0
if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
enddo
be=0.0D0
if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+ if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+ if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+ if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+
omeg(i)=beta(nres+i,i,maxres2,i+1)
theta(i+1)=alpha(i-1,i,i+1)
alph(i)=alpha(nres+i,i,maxres2)
omeg(i)=beta(nres+i,i,maxres2,i+1)
theta(i+1)=alpha(i-1,i,i+1)
alph(i)=alpha(nres+i,i,maxres2)