From d28adcc189ba04a8f8ede9160c3e51e73d92a920 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 23 Apr 2018 09:41:33 +0200 Subject: [PATCH] new HOMOL energy wham & cluster use for old ifdef OLDRESTR --- source/cluster/wham/src/energy_p_new.F | 26 +++++++++++++++++++++++++- source/cluster/wham/src/readrtns.F | 2 +- source/wham/src/energy_p_new.F | 26 +++++++++++++++++++++++++- source/wham/src/molread_zs.F | 2 +- 4 files changed, 52 insertions(+), 4 deletions(-) diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F index f0d81cd..773cedd 100644 --- a/source/cluster/wham/src/energy_p_new.F +++ b/source/cluster/wham/src/energy_p_new.F @@ -3149,8 +3149,12 @@ c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d j = jres_homo(ii) dij=dist(i,j) c write (iout,*) "dij(",i,j,") =",dij + nexl=0 do k=1,constr_homology - if(.not.l_homo(k,ii)) cycle + if(.not.l_homo(k,ii)) then + nexl=nexl+1 + cycle + endif distance(k)=odl(k,ii)-dij c write (iout,*) "distance(",k,") =",distance(k) c @@ -3188,7 +3192,15 @@ c write (iout,* )"min_odl",min_odl write (iout,*) "distancek",(distancek(k),k=1,constr_homology) write (iout,* )"min_odl",min_odl #endif +#ifdef OLDRESTR odleg2=0.0d0 +#else + if (waga_dist.ge.0.0d0) then + odleg2=nexl + else + odleg2=0.0d0 + endif +#endif do k=1,constr_homology c Nie wiem po co to liczycie jeszcze raz! c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ @@ -3333,7 +3345,11 @@ 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 @@ -3441,7 +3457,11 @@ 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) @@ -3509,7 +3529,11 @@ 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/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F index 4115cca..47ff41d 100644 --- a/source/cluster/wham/src/readrtns.F +++ b/source/cluster/wham/src/readrtns.F @@ -1442,7 +1442,7 @@ c Read pdb files enddo enddo do i=1,nres - rescore(k,i)=1.0d0 + rescore(k,i)=0.2d0 rescore2(k,i)=1.0d0 enddo enddo diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index d58576a..a72df98 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -3224,8 +3224,12 @@ c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d j = jres_homo(ii) dij=dist(i,j) c write (iout,*) "dij(",i,j,") =",dij + nexl=0 do k=1,constr_homology - if(.not.l_homo(k,ii)) cycle + if(.not.l_homo(k,ii)) then + nexl=nexl+1 + cycle + endif distance(k)=odl(k,ii)-dij c write (iout,*) "distance(",k,") =",distance(k) c @@ -3263,7 +3267,15 @@ c write (iout,* )"min_odl",min_odl write (iout,*) "distancek",(distancek(k),k=1,constr_homology) write (iout,* )"min_odl",min_odl #endif +#ifdef OLDRESTR odleg2=0.0d0 +#else + if (waga_dist.ge.0.0d0) then + odleg2=nexl + else + odleg2=0.0d0 + endif +#endif do k=1,constr_homology c Nie wiem po co to liczycie jeszcze raz! c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ @@ -3408,7 +3420,11 @@ 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 @@ -3516,7 +3532,11 @@ 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) @@ -3584,7 +3604,11 @@ 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/wham/src/molread_zs.F b/source/wham/src/molread_zs.F index 87f0c7b..899ef31 100644 --- a/source/wham/src/molread_zs.F +++ b/source/wham/src/molread_zs.F @@ -1017,7 +1017,7 @@ c Read pdb files enddo enddo do i=1,nres - rescore(k,i)=1.0d0 + rescore(k,i)=0.2d0 rescore2(k,i)=1.0d0 enddo enddo -- 1.7.9.5