printmat added to cmake

[unres.git] / source / unres / src_MD / readrtns.F

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index ecbb19f..887e89f 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2948,9 +2948,9 @@ c    &                      "rescore(",k,i-1,") =",rescore(k,i-1),
 c    &                      "rescore(",k,i-2,") =",rescore(k,i-2),
 c    &                      "rescore(",k,i-3,") =",rescore(k,i-3)
 
-            sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
-     &                     rescore(k,i-2)+rescore(k,i-3))/4.0
-c
+            sigma_dih(k,i)=rescore(k,i)+rescore(k,i-1)+
+     &                     rescore(k,i-2)+rescore(k,i-3)
+            if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0
 c           write (iout,*) "Raw sigmas for dihedral angle restraints"
 c           write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
 c           sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
@@ -2985,8 +2985,9 @@ c            write(iout,*)  "rescore(",k,i,") =",rescore(k,i),
 c    &                      "rescore(",k,i-1,") =",rescore(k,i-1),
 c    &                      "rescore(",k,i-2,") =",rescore(k,i-2)
 c            read (ientin,*) sigma_theta(k,i) ! 1st variant
-             sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
-     &                        rescore(k,i-2))/3.0
+             sigma_theta(k,i)=rescore(k,i)+rescore(k,i-1)+
+     &                        rescore(k,i-2)
+             if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
              sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
 
 c            sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*