Adam 7/30/2014

[unres.git] / source / wham / src-restraints-DFA / dfa.F

diff --git a/source/wham/src-restraints-DFA/dfa.F b/source/wham/src-restraints-DFA/dfa.F
index 576910c..b157520 100644 (file)
--- a/source/wham/src-restraints-DFA/dfa.F
+++ b/source/wham/src-restraints-DFA/dfa.F
@@ -1085,10 +1085,12 @@ c     end of sheet energy and force
 c         write(*,*)'SHETF:',shetfx(j),shetfy(j),shetfz(j)
       enddo
 
+      write (2,*) "vbeta",vbeta," beta_inc",beta_inc
       vbeta=vbeta*beta_inc
       enebet=vbeta
       edfabeta=enebet
 
+      write (2,*) "vbeta",vbeta," enebet",enebet," edfabeta",edfabeta
       do j=1,nca
          gdfab(1,j+ishiftca)=gdfab(1,j+ishiftca)-shetfx(j)
          gdfab(2,j+ishiftca)=gdfab(2,j+ishiftca)-shetfy(j)
@@ -2187,6 +2189,7 @@ c
       vbeta=0.0D0
       vbetp=0.0D0
       vbetm=0.0D0
+      write (2,*) "vbeta",vbeta
 
       do i=1,inb-7
          do j=i+4,inb-3
@@ -2267,9 +2270,9 @@ cd           yshe2=0
            dtmp2 = y+yy2+yshe2
            dtmp3 = y+yy1+yy2+yshe1+yshe2
 
-C            write(*,*)'1', i,j,dtmp1,dtmp2,dtmp3
-C            write(*,*)'2', y,yy1,yy2
-C            write(*,*)'3', yshe1,yshe2
+            write(2,*)'1', i,j,dtmp1,dtmp2,dtmp3
+            write(2,*)'2', y,yy1,yy2
+            write(2,*)'3', yshe1,yshe2
 
 cc           if (dtmp3.le.-35.0d0) then
 c              vbetap(i,j)=-dp45*exp(dtmp3)
@@ -2396,7 +2399,9 @@ c           vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(y+yy2+yshe2)
            uup = vbetap(i,j)+vbetap1(i,j)+vbetap2(i,j)
            uum = vbetam(i,j)+vbetam1(i,j)+vbetam2(i,j)
 
-c           write(*,*) 'uup,uum:', uup, uum
+           write(2,*) 'uup,uum:', uup, uum
+           write (2,*) "vbetap1",vbetap1(i,j)," vbetap2",vbetap2(i,j)
+           write (2,*) "vbeta",vbeta
 
 c           uup=vbetap1(i,j)+vbetap2(i,j)
 c           uum=vbetam1(i,j)+vbetam2(i,j)
@@ -2405,6 +2410,8 @@ c           uum=vbetam1(i,j)+vbetam2(i,j)
            vbetp=vbetp+uup
            vbetm=vbetm+uum
            vbeta=vbeta+vbet(i,j)
+           write (2,*) "i",i," j",j," vbet",vbet(i,j),
+     &       " vbeta",vbeta
 
 ci         elseif(istrand(i,j).eq.0)then
 ci           vbet(i,j)=0