From c358637b84ca9f64f98d5205fe35dfbc916cbe61 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 25 Apr 2018 13:18:56 +0200 Subject: [PATCH] HOMOL wham/cluster new dihed constrain cos function --- source/cluster/wham/src/energy_p_new.F | 9 ++++++++- source/wham/src/energy_p_new.F | 9 ++++++++- 2 files changed, 16 insertions(+), 2 deletions(-) diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F index 773cedd..b3b3628 100644 --- a/source/cluster/wham/src/energy_p_new.F +++ b/source/cluster/wham/src/energy_p_new.F @@ -3360,8 +3360,11 @@ 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 & 6.28318+dih_diff(i,k) - +#ifdef OLD_DIHED kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument +#else + kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i) +#endif c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i) gdih(k)=dexp(kat3) kat2=kat2+gdih(k) @@ -3389,7 +3392,11 @@ c ---------------------------------------------------------------------- sum_gdih=kat2 sum_sgdih=0.0d0 do k=1,constr_homology +#ifdef OLD_DIHED sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd +#else + sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i) +#endif c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle sum_sgdih=sum_sgdih+sgdih enddo diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index a72df98..1ac587d 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -3435,8 +3435,11 @@ 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 & 6.28318+dih_diff(i,k) - +#ifdef OLD_DIHED kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument +#else + kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i) +#endif c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i) gdih(k)=dexp(kat3) kat2=kat2+gdih(k) @@ -3464,7 +3467,11 @@ c ---------------------------------------------------------------------- sum_gdih=kat2 sum_sgdih=0.0d0 do k=1,constr_homology +#ifdef OLD_DIHED sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd +#else + sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i) +#endif c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle sum_sgdih=sum_sgdih+sgdih enddo -- 1.7.9.5