projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
MaxT_h=36
[unres.git]
/
source
/
wham
/
src-M
/
rmscalc.f
diff --git
a/source/wham/src-M/rmscalc.f
b/source/wham/src-M/rmscalc.f
index
826167f
..
8e0b88a
100644
(file)
--- a/
source/wham/src-M/rmscalc.f
+++ b/
source/wham/src-M/rmscalc.f
@@
-3,6
+3,7
@@
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
include 'DIMENSIONS.COMPAR'
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
include 'DIMENSIONS.COMPAR'
+ include 'DIMENSIONS.FREE'
include 'COMMON.IOUNITS'
include 'COMMON.COMPAR'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
include 'COMMON.COMPAR'
include 'COMMON.CHAIN'
@@
-100,6
+101,7
@@
c-------------------------------------------------------------------------
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
include 'DIMENSIONS.COMPAR'
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
include 'DIMENSIONS.COMPAR'
+ include 'DIMENSIONS.FREE'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
include 'COMMON.COMPAR'
include 'COMMON.CONTROL'
include 'COMMON.IOUNITS'
include 'COMMON.COMPAR'
@@
-142,6
+144,7
@@
c-------------------------------------------------------------------------
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
include 'DIMENSIONS.COMPAR'
include 'DIMENSIONS'
include 'DIMENSIONS.ZSCOPT'
include 'DIMENSIONS.COMPAR'
+ include 'DIMENSIONS.FREE'
include 'COMMON.IOUNITS'
include 'COMMON.COMPAR'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
include 'COMMON.COMPAR'
include 'COMMON.CHAIN'
@@
-155,13
+158,17
@@
c-------------------------------------------------------------------------
rminrms=10.0d10
rmsminsing=10d10
nperm=1
rminrms=10.0d10
rmsminsing=10d10
nperm=1
+C write (iout,*) "tu2", nres,nsup
+ noverlap=nres
+ if (nres.gt.nsup) noverlap=nsup
+ write (iout,*) "tu3,",noverlap
do i=1,symetr
nperm=nperm*i
enddo
do kkk=1,nperm
nnsup=0
do i=1,symetr
nperm=nperm*i
enddo
do kkk=1,nperm
nnsup=0
- do i=1,nres
- if (itype(i).ne.21) then
+ do i=1,noverlap
+ if (itype(i).ne.ntyp1) then
nnsup=nnsup+1
do j=1,3
cc(j,nnsup)=c(j,i)
nnsup=nnsup+1
do j=1,3
cc(j,nnsup)=c(j,i)