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Revert "poprawka przy liczeniu tau w clustrze"
[unres.git]
/
source
/
wham
/
src
/
parmread.F
diff --git
a/source/wham/src/parmread.F
b/source/wham/src/parmread.F
index
9b5e224
..
d8d7817
100644
(file)
--- a/
source/wham/src/parmread.F
+++ b/
source/wham/src/parmread.F
@@
-23,6
+23,7
@@
C
include 'COMMON.FREE'
character*1 t1,t2,t3
character*1 onelett(4) /"G","A","P","D"/
include 'COMMON.FREE'
character*1 t1,t2,t3
character*1 onelett(4) /"G","A","P","D"/
+ character*1 toronelet(-2:2)/"p","a","G","A","P"/
logical lprint
dimension blower(3,3,maxlob)
character*800 controlcard
logical lprint
dimension blower(3,3,maxlob)
character*800 controlcard
@@
-528,12
+529,12
@@
C
C
C 6/23/01 Read parameters for double torsionals
C
C
C 6/23/01 Read parameters for double torsionals
C
- do i=1,ntortyp
- do j=1,ntortyp
+ do i=0,ntortyp-1
+ do j=-ntortyp,ntortyp
do k=1,ntortyp
read (itordp,'(3a1)') t1,t2,t3
do k=1,ntortyp
read (itordp,'(3a1)') t1,t2,t3
- if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
- & .or. t3.ne.onelett(k)) then
+ if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
+ & .or. t3.ne.toronelet(k)) then
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
stop "Error in double torsional parameter file"
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
stop "Error in double torsional parameter file"