1) debug of Lorentzian like constrains in cluster 2) introduction of constrains on...

[unres.git] / source / unres / src_MD-M / readrtns_CSA.F

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 286cc57..e10b3ba 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -856,11 +856,12 @@ C     &   write (iout,*) 'FTORS',ftors
         enddo 
       endif
 C first setting the theta boundaries to 0 to pi
-C this mean that there is no energy penalty for any angle occuring
-      do i=1,nres
-        thetabound(1,i)=0
-        thetabound(2,i)=pi
-      enddo
+C this mean that there is no energy penalty for any angle occuring this can be applied 
+C for generate random conformation but is not implemented in this way
+C      do i=1,nres
+C        thetabound(1,i)=0
+C        thetabound(2,i)=pi
+C      enddo
 C begin reading theta constrains this is quartic constrains allowing to 
 C have smooth second derivative 
       if (with_theta_constr) then
@@ -887,17 +888,17 @@ C E=k*x**4
      &    for_thet_constr(i)
          enddo
         endif
-        do i=1,nthet_constr
+        do i=1,ntheta_constr
           theta_constr0(i)=deg2rad*theta_constr0(i)
           theta_drange(i)=deg2rad*theta_drange(i)
         enddo
 C        if(me.eq.king.or..not.out1file)
 C     &   write (iout,*) 'FTORS',ftors
-        do i=1,ntheta_constr
-          ii = itheta_constr(i)
-          thetabound(1,ii) = phi0(i)-drange(i)
-          thetabound(2,ii) = phi0(i)+drange(i)
-        enddo
+C        do i=1,ntheta_constr
+C          ii = itheta_constr(i)
+C          thetabound(1,ii) = phi0(i)-drange(i)
+C          thetabound(2,ii) = phi0(i)+drange(i)
+C        enddo
       endif ! ntheta_constr.gt.0
       endif! with_theta_constr
 C