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Merge branch 'adasko' into bartek with corrections
[unres.git]
/
source
/
wham
/
src
/
energy_p_new.F
diff --git
a/source/wham/src/energy_p_new.F
b/source/wham/src/energy_p_new.F
index
8303bc2
..
ab741cd
100644
(file)
--- a/
source/wham/src/energy_p_new.F
+++ b/
source/wham/src/energy_p_new.F
@@
-4493,8
+4493,6
@@
c lprn=.true.
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
itori2=itortyp(itype(i))
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
itori2=itortyp(itype(i))
-c iblock=1
-c if (iabs(itype(i+1)).eq.20) iblock=2
phii=phi(i)
phii1=phi(i+1)
gloci1=0.0D0
phii=phi(i)
phii1=phi(i+1)
gloci1=0.0D0
@@
-4502,17
+4500,11
@@
c if (iabs(itype(i+1)).eq.20) iblock=2
iblock=1
if (iabs(itype(i+1)).eq.20) iblock=2
C Regular cosine and sine terms
iblock=1
if (iabs(itype(i+1)).eq.20) iblock=2
C Regular cosine and sine terms
-c c do j=1,ntermd_1(itori,itori1,itori2,iblock)
-c v1cij=v1c(1,j,itori,itori1,itori2,iblock)
-c v1sij=v1s(1,j,itori,itori1,itori2,iblock)
-c v2cij=v1c(2,j,itori,itori1,itori2,iblock)
-c v2sij=v1s(2,j,itori,itori1,itori2,iblock)
do j=1,ntermd_1(itori,itori1,itori2,iblock)
v1cij=v1c(1,j,itori,itori1,itori2,iblock)
v1sij=v1s(1,j,itori,itori1,itori2,iblock)
v2cij=v1c(2,j,itori,itori1,itori2,iblock)
v2sij=v1s(2,j,itori,itori1,itori2,iblock)
do j=1,ntermd_1(itori,itori1,itori2,iblock)
v1cij=v1c(1,j,itori,itori1,itori2,iblock)
v1sij=v1s(1,j,itori,itori1,itori2,iblock)
v2cij=v1c(2,j,itori,itori1,itori2,iblock)
v2sij=v1s(2,j,itori,itori1,itori2,iblock)
-
cosphi1=dcos(j*phii)
sinphi1=dsin(j*phii)
cosphi2=dcos(j*phii1)
cosphi1=dcos(j*phii)
sinphi1=dsin(j*phii)
cosphi2=dcos(j*phii1)
@@
-4574,7
+4566,7
@@
c amino-acid residues.
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
-c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
esccor=0.0D0
do i=itau_start,itau_end
esccor_ii=0.0D0
esccor=0.0D0
do i=itau_start,itau_end
esccor_ii=0.0D0