*******>Bugfix 15: Author: Wesley Botello-Smith Date: 24 July 2012 Program: pbsa Description: Fixes for pbsa version 1.0.14 to 1.0.15. - Fixed bug missing newline bug when writing DX format files - Units of potential maps written in DX format will now be properly scaled to kcal/mol-e rather than the unscaled array values directly ---------------------------------------------------------------------------- AmberTools/src/pbsa/gen_dx_file.F90 | 1 + AmberTools/src/pbsa/pb_force.F90 | 2 +- 2 files changed, 2 insertions(+), 1 deletions(-) diff --git AmberTools/src/pbsa/gen_dx_file.F90 AmberTools/src/pbsa/gen_dx_file.F90 index 475b6ef..d50e453 100644 --- AmberTools/src/pbsa/gen_dx_file.F90 +++ AmberTools/src/pbsa/gen_dx_file.F90 @@ -37,6 +37,7 @@ subroutine gen_dx_file(xm,ym,zm,h,gox,goy,goz,voldata,filename,fn,dataname) end if end do end do; end do + if (.not.(MOD(cnt,3).eq. 0) ) write(fn,*) '' write(fn,*) 'attribute "dep" string "positions"' write(fn,*) 'object "',dataname,'" class field' write(fn,*) 'component "positions" value 1' diff --git AmberTools/src/pbsa/pb_force.F90 AmberTools/src/pbsa/pb_force.F90 index 37337bd..52f1edf 100644 --- AmberTools/src/pbsa/pb_force.F90 +++ AmberTools/src/pbsa/pb_force.F90 @@ -1399,7 +1399,7 @@ subroutine pb_fdfrc( pbverbose,pbprint,pbgrid,ifcap,ipb,imin,natom,atmlast,npdec close(64) elseif ( phiform == 2 ) then !write dx format phi - call gen_dx_file(xm,ym,zm,h,gox,goy,goz,phi(1:xmymzm),& + call gen_dx_file(xm,ym,zm,h,gox,goy,goz,frcfac*phi(1:xmymzm),& phifilename,phifilenum,phidataname) ! write(6,*) 'writing potential map in dx format' ! open(67,file='pbsa_phi.dx')