From afb3d0e4cd5a4a69ed99428f72e2858bfe627aeb Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Sat, 23 May 2015 12:52:08 +0200 Subject: [PATCH] Introduction of working dyn_ss and triss. Problems were due to different input format style --- source/wham/src-M/energy_p_new.F | 4 ++-- source/wham/src-M/initialize_p.F | 1 + source/wham/src-M/parmread.F | 6 +++--- 3 files changed, 6 insertions(+), 5 deletions(-) diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 09244ec..eb9043d 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -819,8 +819,8 @@ C IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN call dyn_ssbond_ene(i,j,evdwij) evdw=evdw+evdwij -C if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') -C & 'evdw',i,j,evdwij,' ss' + write (iout,'(a6,2i5,0pf7.3,a3)') + & 'evdw',i,j,evdwij,' ss' C triple bond artifac removal do k=j+1,iend(i,iint) C search over all next residues diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F index 0dd08c0..c890e09 100644 --- a/source/wham/src-M/initialize_p.F +++ b/source/wham/src-M/initialize_p.F @@ -184,6 +184,7 @@ C Initialize the bridge arrays do i=1,maxres ihpb(i)=0 jhpb(i)=0 + dyn_ss_mask(i)=.false. enddo C C Initialize timing. diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index 9633858..d50cd03 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -60,9 +60,9 @@ c If reading not own parameters, skip assignment call reada(controlcard,"BTRISS",btriss,0.02D0) call reada(controlcard,"CTRISS",ctriss,1.0D0) dyn_ss=(index(controlcard,'DYN_SS').gt.0) - do i=1,maxres - dyn_ss_mask(i)=.false. - enddo +C do i=1,maxres +C dyn_ss_mask(i)=.false. +C enddo do i=1,maxres-1 do j=i+1,maxres dyn_ssbond_ij(i,j)=1.0d300 -- 1.7.9.5