From 845b24e5c8d81526cc47f5f95982661aa6eddcfa Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 16 Mar 2015 10:59:30 +0100 Subject: [PATCH] drobne poprawki --- source/unres/src_MD-M/CMakeLists.txt | 4 ++-- source/unres/src_MD-M/energy_p_new_barrier.F | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/source/unres/src_MD-M/CMakeLists.txt b/source/unres/src_MD-M/CMakeLists.txt index de40196..6b1b37e 100644 --- a/source/unres/src_MD-M/CMakeLists.txt +++ b/source/unres/src_MD-M/CMakeLists.txt @@ -192,14 +192,14 @@ set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DNEWCORR" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) #========================================= # Settings for E0LL2Y force field #========================================= elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB -DNEWCORR" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index ff6eccb..cbaadfb 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -1639,10 +1639,10 @@ C lipbufthick is thickenes of lipid buffore & +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0 bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0 & +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0 - if (aa.ne.aa_aq(itypi,itypj)) write(63,'(2e10.5)') - &(aa-aa_aq(itypi,itypj)),(bb-bb_aq(itypi,itypj)) +C if (aa.ne.aa_aq(itypi,itypj)) write(63,'(2e10.5)') +C &(aa-aa_aq(itypi,itypj)),(bb-bb_aq(itypi,itypj)) C if (ssgradlipj.gt.0.0d0) print *,"??WTF??" - print *,sslipi,sslipj,bordlipbot,zi,zj +C print *,sslipi,sslipj,bordlipbot,zi,zj dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2 xj_safe=xj yj_safe=yj -- 1.7.9.5