update

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

diff --git a/source/unres/src_MD-M-SAXS-homology/dfa.F b/source/unres/src_MD-M-SAXS-homology/dfa.F
index 412943a..f69b81a 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/dfa.F
+++ b/source/unres/src_MD-M-SAXS-homology/dfa.F
@@ -394,6 +394,7 @@ 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
@@ -683,14 +684,13 @@ 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
          tfthe1=tfthe1/scc*the_inc*wwangle
          tfthe2=tfthe2/scc*the_inc*wwangle
-         
          IF (ABS(ETHE).LT.TENM20) THEN
             ETHE=0.0D0
          ENDIF
@@ -801,7 +801,7 @@ C     energy calculation
       ENDDO
 
       edfator = enephi + enethe
-      
+
       RETURN
       END