SAXS cutoff correct gradiend and cutoff scaling

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

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index 889bedd..b9cb967 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -109,7 +109,7 @@ c the conventional case
 c    Obtaining the gamma derivatives from sine derivative                               
        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
-     &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
+     &     phi(i).ge.-pi.and.phi(i).le.-pi34) then
          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3) 
@@ -199,7 +199,7 @@ c    Obtaining the gamma derivatives from sine derivative
             dsintau(j,1,2,i)=
      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
-c            write(iout,*) "dsintau", dsintau(j,1,2,i)
+c            write(iout,*) "dsintau", dsintau(j,1,1,i),dsintau(j,1,2,i)
             dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
 c Bug fixed 3/24/05 (AL)
             dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
@@ -226,7 +226,9 @@ c         write (iout,*) "else",i
          enddo
         endif
 c        do k=1,3                 
-c        write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)        
+c        write(iout,*) "tu",1,i,k,(dtauangle(j,1,k,i),j=1,3)        
+c        write(iout,*) "tu",2,i,k,(dtauangle(j,2,k,i),j=1,3)        
+c        write(iout,*) "tu",3,i,k,(dtauangle(j,3,k,i),j=1,3)        
 c        enddo                
       enddo
 CC Second case Ca...Ca...Ca...SC