From: Dawid Jagiela Date: Fri, 18 May 2012 11:13:14 +0000 (+0200) Subject: Merge branch 'feature-cmake' into devel X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=8f7b1b10ee6012726aac0da9175fae3bc84a9497;hp=341fc7d1de8dc963d455124e9e0bb39023e16425;p=unres.git Merge branch 'feature-cmake' into devel --- diff --git a/source/unres/src_CSA/energy_p_new_barrier.F b/source/unres/src_CSA/energy_p_new_barrier.F index 1a9044f..f0f93ef 100644 --- a/source/unres/src_CSA/energy_p_new_barrier.F +++ b/source/unres/src_CSA/energy_p_new_barrier.F @@ -125,13 +125,13 @@ C 107 continue C JUYONG for dfa test! - call edfad(edfadis) + if (wdfa_dist.gt.0) call edfad(edfadis) c print*, 'edfad is finished!', edfadis - call edfat(edfator) + if (wdfa_tor.gt.0) call edfat(edfator) c print*, 'edfat is finished!', edfator - call edfan(edfanei) + if (wdfa_nei.gt.0) call edfan(edfanei) c print*, 'edfan is finished!', edfanei - call edfab(edfabet) + if (wdfa_beta.gt.0) call edfab(edfabet) c print*, 'edfab is finished!', edfabet C stop C JUYONG diff --git a/source/unres/src_CSA/readrtns_csa.F b/source/unres/src_CSA/readrtns_csa.F index a00df40..df144f4 100644 --- a/source/unres/src_CSA/readrtns_csa.F +++ b/source/unres/src_CSA/readrtns_csa.F @@ -287,10 +287,10 @@ C Read weights of the subsequent energy terms. call reada(weightcard,'WANG',wang,1.0D0) call reada(weightcard,'WSCLOC',wscloc,1.0D0) C Juyong - call reada(weightcard,'WDFAD',wdfa_dist,1.0d0) - call reada(weightcard,'WDFAT',wdfa_tor,1.0d0) - call reada(weightcard,'WDFAN',wdfa_nei,1.0d0) - call reada(weightcard,'WDFAB',wdfa_beta,1.0d0) + call reada(weightcard,'WDFAD',wdfa_dist,0.0d0) + call reada(weightcard,'WDFAT',wdfa_tor,0.0d0) + call reada(weightcard,'WDFAN',wdfa_nei,0.0d0) + call reada(weightcard,'WDFAB',wdfa_beta,0.0d0) C call reada(weightcard,'SCAL14',scal14,0.4D0) call reada(weightcard,'SCALSCP',scalscp,1.0d0) @@ -577,10 +577,13 @@ C Juyong:READ read_info C READ fragment information!! C both routines should be in dfa.F file!! - call init_dfa_vars - print*, 'init_dfa_vars finished!' - call read_dfa_info - print*, 'read_dfa_info finished!' + if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and. + & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then + call init_dfa_vars + print*, 'init_dfa_vars finished!' + call read_dfa_info + print*, 'read_dfa_info finished!' + endif C C