From f37cfff89ef75a184b0c7bbbac2ecea2efc1d157 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 7 May 2018 11:57:56 +0200 Subject: [PATCH] HOMOL klapaucjusz correction --- source/cluster/wham/src/energy_p_new.F | 12 ------------ source/unres/src_MD/energy_p_new_barrier.F | 23 ++++++++--------------- source/wham/src/energy_p_new.F | 12 ------------ 3 files changed, 8 insertions(+), 39 deletions(-) diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F index b3b3628..8006a41 100644 --- a/source/cluster/wham/src/energy_p_new.F +++ b/source/cluster/wham/src/energy_p_new.F @@ -3345,11 +3345,7 @@ c write (iout,*) idihconstr_start_homo,idihconstr_end_homo enddo #endif do i=idihconstr_start_homo,idihconstr_end_homo -#ifdef OLDRESTR kat2=0.0d0 -#else - kat2=nexl -#endif c betai=beta(i,i+1,i+2,i+3) betai = phi(i) c write (iout,*) "betai =",betai @@ -3464,11 +3460,7 @@ c c Deviation of theta angles wrt constr_homology ref structures c utheta_i=0.0d0 ! argument of Gaussian for single k -#ifdef OLDRESTR gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures -#else - gutheta_i=nexl -#endif c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop c over residues in a fragment c write (iout,*) "theta(",i,")=",theta(i) @@ -3536,11 +3528,7 @@ c write (iout,*) "waga_d",waga_d #endif do i=loc_start,loc_end usc_diff_i=0.0d0 ! argument of Gaussian for single k -#ifdef OLDRESTR guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures -#else - guscdiff(i)=nexl -#endif c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy c write(iout,*) "xxtab, yytab, zztab" c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i) diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 7e042b9..cbf930c 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -6102,6 +6102,7 @@ c & (distance(k)**2+sigma_odlir(k,ii)**2)) endif enddo +c write (iout,*) "distance: ii",ii," nexl",nexl c min_odl=minval(distancek) @@ -6273,14 +6274,10 @@ c write (iout,*) idihconstr_start_homo,idihconstr_end_homo enddo #endif do i=idihconstr_start_homo,idihconstr_end_homo -#ifdef OLDRESTR - kat2=0.0d0 -#else - kat2=nexl -#endif c betai=beta(i,i+1,i+2,i+3) betai = phi(i) c write (iout,*) "betai =",betai + kat2=0.0d0 do k=1,constr_homology dih_diff(k)=pinorm(dih(k,i)-betai) c write (iout,*) "dih_diff(",k,") =",dih_diff(k) @@ -6296,8 +6293,8 @@ c & 6.28318+dih_diff(i,k) c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i) gdih(k)=dexp(kat3) kat2=kat2+gdih(k) -c write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3) -c write(*,*)"" +c write(iout,*) "i",i," k",k," sigma",sigma_dih(k,i), +c & " kat2=", kat2, "gdih=",gdih(k) enddo c write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps c write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps @@ -6389,11 +6386,7 @@ c c Deviation of theta angles wrt constr_homology ref structures c utheta_i=0.0d0 ! argument of Gaussian for single k -#ifdef OLDRESTR gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures -#else - gutheta_i=nexl -#endif c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop c over residues in a fragment c write (iout,*) "theta(",i,")=",theta(i) @@ -6407,6 +6400,8 @@ c c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta? gtheta(k)=dexp(utheta_i) ! + min_utheta_i? gutheta_i=gutheta_i+gtheta(k) ! Sum of Gaussians (pk) +c write (iout,*) "i",i," k",k," sigma_theta",sigma_theta(k,i), +c & " gtheta",gtheta(k) c Gradient for single Gaussian restraint in subr Econstr_back c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1) c @@ -6461,11 +6456,7 @@ c write (iout,*) "waga_d",waga_d #endif do i=loc_start,loc_end usc_diff_i=0.0d0 ! argument of Gaussian for single k -#ifdef OLDRESTR guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures -#else - guscdiff(i)=nexl -#endif c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy c write(iout,*) "xxtab, yytab, zztab" c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i) @@ -6482,6 +6473,8 @@ c c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d? c uscdiffk(k)=usc_diff(i) guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff +c write(iout,*) "i",i," k",k," sigma_d",sigma_d(k,i), +c & " guscdiff2",guscdiff2(k) guscdiff(i)=guscdiff(i)+guscdiff2(k) !Sum of Gaussians (pk) c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j), c & xxref(j),yyref(j),zzref(j) diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 1ac587d..ddf7c52 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -3420,11 +3420,7 @@ c write (iout,*) idihconstr_start_homo,idihconstr_end_homo enddo #endif do i=idihconstr_start_homo,idihconstr_end_homo -#ifdef OLDRESTR kat2=0.0d0 -#else - kat2=nexl -#endif c betai=beta(i,i+1,i+2,i+3) betai = phi(i) c write (iout,*) "betai =",betai @@ -3539,11 +3535,7 @@ c c Deviation of theta angles wrt constr_homology ref structures c utheta_i=0.0d0 ! argument of Gaussian for single k -#ifdef OLDRESTR gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures -#else - gutheta_i=nexl -#endif c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop c over residues in a fragment c write (iout,*) "theta(",i,")=",theta(i) @@ -3611,11 +3603,7 @@ c write (iout,*) "waga_d",waga_d #endif do i=loc_start,loc_end usc_diff_i=0.0d0 ! argument of Gaussian for single k -#ifdef OLDRESTR guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures -#else - guscdiff(i)=nexl -#endif c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy c write(iout,*) "xxtab, yytab, zztab" c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i) -- 1.7.9.5