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corrections
[unres.git]
/
source
/
cluster
/
wham
/
src-HCD
/
readrtns.F
diff --git
a/source/cluster/wham/src-HCD/readrtns.F
b/source/cluster/wham/src-HCD/readrtns.F
index
a3229a6
..
057f1ac
100644
(file)
--- a/
source/cluster/wham/src-HCD/readrtns.F
+++ b/
source/cluster/wham/src-HCD/readrtns.F
@@
-242,8
+242,8
@@
C Read weights of the subsequent energy terms.
do i=1,maxres
dyn_ss_mask(i)=.false.
enddo
do i=1,maxres
dyn_ss_mask(i)=.false.
enddo
- do i=1,maxres-1
- do j=i+1,maxres
+ do i=1,max_cyst-1
+ do j=i+1,max_cyst
dyn_ssbond_ij(i,j)=1.0d300
enddo
enddo
dyn_ssbond_ij(i,j)=1.0d300
enddo
enddo
@@
-716,6
+716,12
@@
C Read information about disulfide bridges.
C Read bridging residues.
read (inp,*) ns,(iss(i),i=1,ns)
c print *,'ns=',ns
C Read bridging residues.
read (inp,*) ns,(iss(i),i=1,ns)
c print *,'ns=',ns
+c 5/24/2020 Adam: Added a table to translate residue numbers to cysteine
+c numbers
+ icys=0
+ do i=1,ns
+ icys(iss(i))=i
+ enddo
C Check whether the specified bridging residues are cystines.
do i=1,ns
if (itype(iss(i)).ne.1) then
C Check whether the specified bridging residues are cystines.
do i=1,ns
if (itype(iss(i)).ne.1) then