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Adam's changes to wham and cluster following previous commit
[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
a954783
..
81abea5
100644
(file)
--- a/
source/wham/src/energy_p_new.F
+++ b/
source/wham/src/energy_p_new.F
@@
-3182,7
+3182,7
@@
c
include 'COMMON.SETUP'
include 'COMMON.NAMES'
include 'COMMON.SETUP'
include 'COMMON.NAMES'
- do i=1,19
+ do i=1,max_template
distancek(i)=9999999.9
enddo
distancek(i)=9999999.9
enddo
@@
-5261,11
+5261,9
@@
c 3 = SC...Ca...Ca...SCi
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
esccor=esccor+v1ij*cosphi+v2ij*sinphi
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
esccor=esccor+v1ij*cosphi+v2ij*sinphi
-#define DEBUG
#ifdef DEBUG
esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
#endif
#ifdef DEBUG
esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
#endif
-#undef DEBUG
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
@@
-5605,7
+5603,7
@@
C The system gains extra energy.
#ifdef DEBUG
write (iout,*) "ecorr",i,j,i+1,j1,
& ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
#ifdef DEBUG
write (iout,*) "ecorr",i,j,i+1,j1,
& ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
-#undef DEBUG
+#endif
n_corr=n_corr+1
else if (j1.eq.j) then
C Contacts I-J and I-(J+1) occur simultaneously.
n_corr=n_corr+1
else if (j1.eq.j) then
C Contacts I-J and I-(J+1) occur simultaneously.