Added an option to compile unres, wham, and cluster on the homology branch

with old (incorrect) weights; the comiple flag is -DOLDSIGMA

diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F
index 7f72e00..e68a9d3 100644 (file)
--- a/source/cluster/wham/src/readrtns.F
+++ b/source/cluster/wham/src/readrtns.F
@@ -1066,9 +1066,13 @@ c
               sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) ! other exprs possible
 c             sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)
             else
-              sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error 
+#ifdef OLDSIGMA
+              sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error
+     &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
+#else
+              sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error
      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
-
+#endif
 c   Following expr replaced by a positive exp argument
 c             sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
 c    &                      dexp(-0.5d0*(odl(k,ii)/dist_cut)**2)

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 700db39..509361d 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2884,8 +2884,13 @@ c
               sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) ! other exprs possible
 c             sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)
             else
+#ifdef OLDSIGMA
+              sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error 
+     &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
+#else
               sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error 
      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
+#endif
 
 c   Following expr replaced by a positive exp argument
 c             sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 60d8e0e..278018a 100644 (file)
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -690,9 +690,13 @@ c
               sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) ! other exprs possible
 c             sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)
             else
-              sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error 
+#ifdef OLDSIGMA
+              sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error
+     &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2)
+#else
+              sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error
      &                      dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0)
-
+#endif
 c   Following expr replaced by a positive exp argument
 c             sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))*
 c    &                      dexp(-0.5d0*(odl(k,ii)/dist_cut)**2)