From 0be2e8f0f5ae0b83ee7f452a5f377c5faccd3f84 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 22 Jun 2018 21:50:50 +0200 Subject: [PATCH] wham no energy_dec --- source/wham/src/energy_p_new.F | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 0fd4d07..564542e 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -3006,9 +3006,9 @@ C target distance. & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i)) fac=fordepth(i)!**4.0d0 & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd - if (energy_dec) write (iout,'(a6,2i5,6f10.3,i5)') - & "edisL",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i), - & ehpb,irestr_type(i) +c if (energy_dec) write (iout,'(a6,2i5,6f10.3,i5)') +c & "edisL",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i), +c & ehpb,irestr_type(i) else if (irestr_type(i).eq.10) then c AL 6//19/2018 cross-link restraints xdis = 0.5d0*(dd/forcon(i))**2 @@ -3021,15 +3021,15 @@ c & " wboltzd",wboltzd c fac=-wboltzd*(dhpb1(i)*(1.0d0-xdis)-dhpb(i)) fac=-wboltzd*xlscore(i)*(dhpb1(i)*(2.0d0-xdis)*xdis-dhpb(i)) & *expdis/(aux*forcon(i)**2) - if (energy_dec) write(iout,'(a6,2i5,6f10.3,i5)') - & "edisX",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i), - & -wboltzd*xlscore(i)*dlog(aux),irestr_type(i) +c if (energy_dec) write(iout,'(a6,2i5,6f10.3,i5)') +c & "edisX",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i), +c & -wboltzd*xlscore(i)*dlog(aux),irestr_type(i) else if (irestr_type(i).eq.2) then c Quartic restraints ehpb=ehpb+forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) - if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)') - & "edisQ",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i), - & forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)),irestr_type(i) +c if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)') +c & "edisQ",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i), +c & forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)),irestr_type(i) fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd else c Quadratic restraints @@ -3038,9 +3038,9 @@ C Get the force constant corresponding to this distance. waga=forcon(i) C Calculate the contribution to energy. ehpb=ehpb+0.5d0*waga*rdis*rdis - if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)') - & "edisS",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i), - & 0.5d0*waga*rdis*rdis,irestr_type(i) +c if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)') +c & "edisS",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i), +c & 0.5d0*waga*rdis*rdis,irestr_type(i) C C Evaluate gradient. C -- 1.7.9.5