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ctest the first static disulfide test ene/min cart
[unres.git]
/
source
/
unres
/
src_MIN
/
readrtns_min.F
diff --git
a/source/unres/src_MIN/readrtns_min.F
b/source/unres/src_MIN/readrtns_min.F
index
b6f8e2e
..
6352622
100644
(file)
--- a/
source/unres/src_MIN/readrtns_min.F
+++ b/
source/unres/src_MIN/readrtns_min.F
@@
-423,6
+423,9
@@
c print *,'Finished reading pdb data'
c call contact(.false.,ncont_ref,icont_ref,co)
if (sideadd) then
c call contact(.false.,ncont_ref,icont_ref,co)
if (sideadd) then
+C Following 2 lines for diagnostics; comment out if not needed
+ write (iout,*) "Before sideadd"
+ call intout
if(me.eq.king.or..not.out1file)
& write(iout,*)'Adding sidechains'
maxsi=1000
if(me.eq.king.or..not.out1file)
& write(iout,*)'Adding sidechains'
maxsi=1000
@@
-432,14
+435,19
@@
c call contact(.false.,ncont_ref,icont_ref,co)
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
-c call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
nsi=nsi+1
enddo
if(fail) write(iout,*)'Adding sidechain failed for res ',
& i,' after ',nsi,' trials'
endif
enddo
nsi=nsi+1
enddo
if(fail) write(iout,*)'Adding sidechain failed for res ',
& i,' after ',nsi,' trials'
endif
enddo
+C 9/29/12 Adam: Recalculate coordinates with new side chain positions
+ call chainbuild
endif
endif
+C Following 2 lines for diagnostics; comment out if not needed
+ write (iout,*) "After sideadd"
+ call intout
endif
if (indpdb.eq.0) then
C Read sequence if not taken from the pdb file.
endif
if (indpdb.eq.0) then
C Read sequence if not taken from the pdb file.
@@
-691,7
+699,7
@@
C initial geometry.
#endif
do itrial=1,100
itmp=1
#endif
do itrial=1,100
itmp=1
-c call gen_rand_conf(itmp,*30)
+ call gen_rand_conf(itmp,*30)
goto 40
30 write (iout,*) 'Failed to generate random conformation',
& ', itrial=',itrial
goto 40
30 write (iout,*) 'Failed to generate random conformation',
& ', itrial=',itrial
@@
-718,7
+726,7
@@
c call gen_rand_conf(itmp,*30)
#else
do itrial=1,100
itmp=1
#else
do itrial=1,100
itmp=1
-c call gen_rand_conf(itmp,*31)
+ call gen_rand_conf(itmp,*31)
goto 40
31 write (iout,*) 'Failed to generate random conformation',
& ', itrial=',itrial
goto 40
31 write (iout,*) 'Failed to generate random conformation',
& ', itrial=',itrial