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Lorentzian restraints on distances in wham
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
b3c4c22
..
5eca704
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-7060,11
+7060,12
@@
c write (iout,*) idihconstr_start_homo,idihconstr_end_homo
do i=idihconstr_start_homo,idihconstr_end_homo
kat2=0.0d0
c betai=beta(i,i+1,i+2,i+3)
do i=idihconstr_start_homo,idihconstr_end_homo
kat2=0.0d0
c betai=beta(i,i+1,i+2,i+3)
- betai = phi(i+3)
+ betai = phi(i)
c write (iout,*) "betai =",betai
do k=1,constr_homology
dih_diff(k)=pinorm(dih(k,i)-betai)
c write (iout,*) "betai =",betai
do k=1,constr_homology
dih_diff(k)=pinorm(dih(k,i)-betai)
-c write (iout,*) "dih_diff(",k,") =",dih_diff(k)
+cd write (iout,'(a8,2i4,2f15.8)') "dih_diff",i,k,dih_diff(k)
+cd & ,sigma_dih(k,i)
c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
c & -(6.28318-dih_diff(i,k))
c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
c & -(6.28318-dih_diff(i,k))
c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
@@
-7172,6
+7173,9
@@
c
c dtheta_i=theta(j)-thetaref(j,iref)
c dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
theta_diff(k)=thetatpl(k,i)-theta(i)
c dtheta_i=theta(j)-thetaref(j,iref)
c dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
theta_diff(k)=thetatpl(k,i)-theta(i)
+cd write (iout,'(a8,2i4,2f15.8)') "theta_diff",i,k,theta_diff(k)
+cd & ,sigma_theta(k,i)
+
c
utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
c
utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
@@
-7242,7
+7246,7
@@
c Original sign inverted for calc of gradient
dyy=-yytpl(k,i)+yytab(i) ! ibid y
dzz=-zztpl(k,i)+zztab(i) ! ibid z
c write(iout,*) "dxx, dyy, dzz"
dyy=-yytpl(k,i)+yytab(i) ! ibid y
dzz=-zztpl(k,i)+zztab(i) ! ibid z
c write(iout,*) "dxx, dyy, dzz"
-c write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
+cd write(iout,'(2i5,4f8.2)') k,i,dxx,dyy,dzz,sigma_d(k,i)
c
usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d rmvd from Gaussian argument
c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
c
usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d rmvd from Gaussian argument
c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?