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5D update
[unres.git]
/
source
/
wham
/
src-HCD-5D
/
energy_p_new.F
diff --git
a/source/wham/src-HCD-5D/energy_p_new.F
b/source/wham/src-HCD-5D/energy_p_new.F
index
5360778
..
f4dabad
100644
(file)
--- a/
source/wham/src-HCD-5D/energy_p_new.F
+++ b/
source/wham/src-HCD-5D/energy_p_new.F
@@
-5574,14
+5574,14
@@
C if (itype(i-1).eq.ntyp1) cycle
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.eq.3) then
- phii=0.0d0
- ityp1=nthetyp+1
- do k=1,nsingle
- cosph1(k)=0.0d0
- sinph1(k)=0.0d0
- enddo
- else
+cu if (i.eq.3) then
+cu phii=0.0d0
+cu ityp1=nthetyp+1
+cu do k=1,nsingle
+cu cosph1(k)=0.0d0
+cu sinph1(k)=0.0d0
+cu enddo
+cu else
if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
@@
-5603,7
+5603,6
@@
c ityp1=nthetyp+1
sinph1(k)=0.0d0
enddo
endif
sinph1(k)=0.0d0
enddo
endif
- endif
if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)