From 49b4d93d38312bdd6e5e9c6bb845431396c9b0f5 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Wed, 21 Oct 2015 12:42:07 +0200 Subject: [PATCH] wham debug off and bug fix for dtriss =0 --- source/unres/src_MD-M/ssMD.F | 1 + source/wham/src-M/enecalc1.F | 6 +++--- source/wham/src-M/energy_p_new.F | 8 ++++---- 3 files changed, 8 insertions(+), 7 deletions(-) diff --git a/source/unres/src_MD-M/ssMD.F b/source/unres/src_MD-M/ssMD.F index 30fc811..dceec72 100644 --- a/source/unres/src_MD-M/ssMD.F +++ b/source/unres/src_MD-M/ssMD.F @@ -1959,6 +1959,7 @@ c integer itypi,itypj,k,l double precision ssA,ssB,ssC,ssXs double precision ssxm,ljxm,ssm,ljm double precision d_ssxm(1:3),d_ljxm(1:3),d_ssm(1:3),d_ljm(1:3) + eij=0.0 if (dtriss.eq.0) return i=resi j=resj diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F index 913c2e1..c4f1f45 100644 --- a/source/wham/src-M/enecalc1.F +++ b/source/wham/src-M/enecalc1.F @@ -202,9 +202,9 @@ c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev) & iii+1,indstart(me1)+iii," T", & 1.0d0/(1.987D-3*beta_h(ib,ipar)) c call intout - write (iout,*) "The Cartesian geometry is:" - write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) - write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct) +C write (iout,*) "The Cartesian geometry is:" +C write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres) +C write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct) call pdbout(indstart(me1)+iii, & 1.0d0/(1.987D-3*beta_h(ib,ipar)), &energia(0),eini,0.0d0,0.0d0) diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 2418fd3..44e5cba 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -823,8 +823,8 @@ C IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN call dyn_ssbond_ene(i,j,evdwij) evdw=evdw+evdwij - write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') - & 'evdw',i,j,evdwij,' ss',evdw,evdw_t +C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') +C & 'evdw',i,j,evdwij,' ss',evdw,evdw_t C triple bond artifac removal do k=j+1,iend(i,iint) C search over all next residues @@ -835,8 +835,8 @@ C write(iout,*) 'k=',k C call the energy function that removes the artifical triple disulfide C bond the soubroutine is located in ssMD.F evdw=evdw+evdwij - write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') - & 'evdw',i,j,evdwij,'tss',evdw,evdw_t +C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') +C & 'evdw',i,j,evdwij,'tss',evdw,evdw_t endif!dyn_ss_mask(k) enddo! k ELSE -- 1.7.9.5