update

[unres.git] / source / wham / src-M-SAXS-homology / dfa.F

diff --git a/source/wham/src-M-SAXS-homology/dfa.F b/source/wham/src-M-SAXS-homology/dfa.F
index 381afa3..0ca5045 100644 (file)
--- a/source/wham/src-M-SAXS-homology/dfa.F
+++ b/source/wham/src-M-SAXS-homology/dfa.F
@@ -357,6 +357,7 @@ C     DFA torsion angle
       double precision aphi(2),athe(2),tdx(5),tdy(5),tdz(5)
       double precision cwidth, cwidth2
       PARAMETER(CWIDTH=0.1D0,CWIDTH2=0.2D0,PAI=3.14159265358979323846D0)
+      parameter (TENM20=1.0d-20)
       
       edfator= 0.0d0
       enephi = 0.0d0
@@ -444,8 +445,8 @@ c               ps_tmp = dfaexp(idint(dtmp*1000)+1)
             tfphi2=tfphi2+sccphi(i,j)*ddps2/cwidth*ps_tmp
             
             scc=scc+sccphi(i,j)
-C            write(*,'(2i8,8f12.6)')i,j,aphi(1),fphi1(i,j),
-C     &           aphi(2),fphi2(i,j),tfphi1,tfphi2,ephi,sccphi(i,j)
+c            write(*,'(2i8,8f12.6)')i,j,aphi(1),fphi1(i,j),
+c     &           aphi(2),fphi2(i,j),tfphi1,tfphi2,ephi,sccphi(i,j)
          ENDDO
          
          ephi=-ephi/scc*phi_inc*wwangle
@@ -646,8 +647,8 @@ c               th_tmp = dfaexp ( idint(dtmp*1000)+1 )
             tfthe1=tfthe1+sccthe(i,j)*ddth1/cwidth*th_tmp !-dv/dcos(the1)
             tfthe2=tfthe2+sccthe(i,j)*ddth2/cwidth*th_tmp !-dv/dcos(the2)
             scc=scc+sccthe(i,j)
-C            write(*,'(2i8,8f12.6)')i,j,athe(1),fthe1(i,j),
-C     &           athe(2),fthe2(i,j),tfthe1,tfthe2,ethe,sccthe(i,j)
+c            write(2,'(2i8,8f12.6)')i,j,athe(1),fthe1(i,j),
+c     &           athe(2),fthe2(i,j),tfthe1,tfthe2,ethe,sccthe(i,j)
          enddo
          
          ethe=-ethe/scc*the_inc*wwangle