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[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)
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
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)
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
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
IF (ABS(ETHE).LT.TENM20) THEN
ETHE=0.0D0
ENDIF
@@
-801,7
+801,7
@@
C energy calculation
ENDDO
edfator = enephi + enethe
ENDDO
edfator = enephi + enethe
-
+
RETURN
END
RETURN
END