the first working version of multichain homology

[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.FREE'
       include 'COMMON.IOUNITS'
       include 'COMMON.COMPAR'
       include 'COMMON.CHAIN' 
@@ -100,6 +101,7 @@ c-------------------------------------------------------------------------
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
       include 'DIMENSIONS.COMPAR'
+      include 'DIMENSIONS.FREE'
       include 'COMMON.CONTROL'
       include 'COMMON.IOUNITS'
       include 'COMMON.COMPAR'
@@ -142,6 +144,7 @@ c-------------------------------------------------------------------------
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
       include 'DIMENSIONS.COMPAR'
+      include 'DIMENSIONS.FREE'
       include 'COMMON.IOUNITS'
       include 'COMMON.COMPAR'
       include 'COMMON.CHAIN' 
@@ -155,13 +158,17 @@ c-------------------------------------------------------------------------
       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,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)