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Adam's changes to wham and cluster following previous commit
[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
4729ca5
..
4efc165
100644
(file)
--- a/
source/unres/src_MD/parmread.F
+++ b/
source/unres/src_MD/parmread.F
@@
-276,7
+276,7
@@
C
enddo
call flush(iout)
endif
enddo
call flush(iout)
endif
- write (2,*) "Start reading THETA_PDB"
+cd write (2,*) "Start reading THETA_PDB"
do i=1,ntyp
read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
& (bthet(j,i),j=1,2)
do i=1,ntyp
read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
& (bthet(j,i),j=1,2)
@@
-285,7
+285,7
@@
C
read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
sigc0(i)=sigc0(i)**2
enddo
read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
sigc0(i)=sigc0(i)**2
enddo
- write (2,*) "End reading THETA_PDB"
+cd write (2,*) "End reading THETA_PDB"
close (ithep_pdb)
#endif
close(ithep)
close (ithep_pdb)
#endif
close(ithep)
@@
-557,26
+557,27
@@
C Read of Side-chain backbone correlation parameters
C Modified 11 May 2012 by Adasko
CCC
C
C Modified 11 May 2012 by Adasko
CCC
C
- read (isccor,*,end=113,err=113) nsccortyp
- read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
+ read (isccor,*,end=1113,err=1113) nsccortyp
+ read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
- read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
+ read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
+ & nlor_sccor(i,j)
v0ijsccor=0.0d0
si=-1.0d0
do k=1,nterm_sccor(i,j)
v0ijsccor=0.0d0
si=-1.0d0
do k=1,nterm_sccor(i,j)
- read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
+ read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
& ,v2sccor(k,l,i,j)
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
- read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
+ read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
& vlor2sccor(k,i,j),vlor3sccor(k,i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
& vlor2sccor(k,i,j),vlor3sccor(k,i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
@@
-965,6
+966,9
@@
c v3ss=0.0d0
goto 999
113 write (iout,*) "Error reading torsional energy parameters."
goto 999
goto 999
113 write (iout,*) "Error reading torsional energy parameters."
goto 999
+ 1113 write (iout,*)
+ & "Error reading side-chain torsional energy parameters."
+ goto 999
114 write (iout,*) "Error reading double torsional energy parameters."
goto 999
115 write (iout,*)
114 write (iout,*) "Error reading double torsional energy parameters."
goto 999
115 write (iout,*)