Loading src/.gitignore +9 −0 Original line number Diff line number Diff line Loading @@ -154,6 +154,8 @@ /bond_morse.h /bond_nonlinear.cpp /bond_nonlinear.h /bond_oxdna_fene.cpp /bond_oxdna_fene.h /bond_quartic.cpp /bond_quartic.h /bond_table.cpp Loading Loading @@ -388,6 +390,10 @@ /fix_nve_asphere.h /fix_nve_asphere_noforce.cpp /fix_nve_asphere_noforce.h /fix_nve_dot.cpp /fix_nve_dot.h /fix_nve_dotc_langevin.cpp /fix_nve_dotc_langevin.h /fix_nh_body.cpp /fix_nh_body.h /fix_nph_body.cpp Loading Loading @@ -747,6 +753,9 @@ /pair_nm_cut_coul_cut.h /pair_nm_cut_coul_long.cpp /pair_nm_cut_coul_long.h /pair_oxdna_*.cpp /pair_oxdna_*.h /mf_oxdna.h /pair_peri_eps.cpp /pair_peri_eps.h /pair_peri_lps.cpp Loading src/Depend.sh +2 −0 Original line number Diff line number Diff line Loading @@ -48,6 +48,7 @@ depend () { if (test $1 = "ASPHERE") then depend GPU depend USER-OMP depend USER-CGDNA depend USER-INTEL fi Loading Loading @@ -96,6 +97,7 @@ if (test $1 = "MOLECULE") then depend USER-MISC depend USER-OMP depend USER-FEP depend USER-CGDNA depend USER-INTEL fi Loading src/Makefile +1 −1 Original line number Diff line number Diff line Loading @@ -48,7 +48,7 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \ mpiio mscg opt peri poems \ python qeq reax replica rigid shock snap srd voronoi PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \ PACKUSER = user-atc user-awpmd user-cg-cmm user-cgdna user-colvars \ user-diffraction user-dpd user-drude user-eff user-fep user-h5md \ user-intel user-lb user-manifold user-mgpt user-misc user-molfile \ user-nc-dump user-omp user-phonon user-qmmm user-qtb \ Loading src/USER-CGDNA/Install.sh 0 → 100644 +47 −0 Original line number Diff line number Diff line # Install/unInstall package files in LAMMPS # mode = 0/1/2 for uninstall/install/update mode=$1 # arg1 = file, arg2 = file it depends on # enforce using portable C locale LC_ALL=C export LC_ALL action () { if (test $mode = 0) then rm -f ../$1 elif (! cmp -s $1 ../$1) then if (test -z "$2" || test -e ../$2) then cp $1 .. if (test $mode = 2) then echo " updating src/$1" fi fi elif (test -n "$2") then if (test ! -e ../$2) then rm -f ../$1 fi fi } # list of files with dependcies action bond_oxdna_fene.cpp bond_fene.h action bond_oxdna_fene.h bond_fene.h action fix_nve_dotc_langevin.cpp atom_vec_ellipsoid.h action fix_nve_dotc_langevin.h atom_vec_ellipsoid.h action fix_nve_dot.cpp atom_vec_ellipsoid.h action fix_nve_dot.h atom_vec_ellipsoid.h action mf_oxdna.h atom_vec_ellipsoid.h action pair_oxdna_coaxstk.cpp atom_vec_ellipsoid.h action pair_oxdna_coaxstk.h atom_vec_ellipsoid.h action pair_oxdna_excv.cpp atom_vec_ellipsoid.h action pair_oxdna_excv.h atom_vec_ellipsoid.h action pair_oxdna_hbond.cpp atom_vec_ellipsoid.h action pair_oxdna_hbond.h atom_vec_ellipsoid.h action pair_oxdna_stk.cpp atom_vec_ellipsoid.h action pair_oxdna_stk.h atom_vec_ellipsoid.h action pair_oxdna_xstk.cpp atom_vec_ellipsoid.h action pair_oxdna_xstk.h atom_vec_ellipsoid.h Loading
src/.gitignore +9 −0 Original line number Diff line number Diff line Loading @@ -154,6 +154,8 @@ /bond_morse.h /bond_nonlinear.cpp /bond_nonlinear.h /bond_oxdna_fene.cpp /bond_oxdna_fene.h /bond_quartic.cpp /bond_quartic.h /bond_table.cpp Loading Loading @@ -388,6 +390,10 @@ /fix_nve_asphere.h /fix_nve_asphere_noforce.cpp /fix_nve_asphere_noforce.h /fix_nve_dot.cpp /fix_nve_dot.h /fix_nve_dotc_langevin.cpp /fix_nve_dotc_langevin.h /fix_nh_body.cpp /fix_nh_body.h /fix_nph_body.cpp Loading Loading @@ -747,6 +753,9 @@ /pair_nm_cut_coul_cut.h /pair_nm_cut_coul_long.cpp /pair_nm_cut_coul_long.h /pair_oxdna_*.cpp /pair_oxdna_*.h /mf_oxdna.h /pair_peri_eps.cpp /pair_peri_eps.h /pair_peri_lps.cpp Loading
src/Depend.sh +2 −0 Original line number Diff line number Diff line Loading @@ -48,6 +48,7 @@ depend () { if (test $1 = "ASPHERE") then depend GPU depend USER-OMP depend USER-CGDNA depend USER-INTEL fi Loading Loading @@ -96,6 +97,7 @@ if (test $1 = "MOLECULE") then depend USER-MISC depend USER-OMP depend USER-FEP depend USER-CGDNA depend USER-INTEL fi Loading
src/Makefile +1 −1 Original line number Diff line number Diff line Loading @@ -48,7 +48,7 @@ PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \ mpiio mscg opt peri poems \ python qeq reax replica rigid shock snap srd voronoi PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \ PACKUSER = user-atc user-awpmd user-cg-cmm user-cgdna user-colvars \ user-diffraction user-dpd user-drude user-eff user-fep user-h5md \ user-intel user-lb user-manifold user-mgpt user-misc user-molfile \ user-nc-dump user-omp user-phonon user-qmmm user-qtb \ Loading
src/USER-CGDNA/Install.sh 0 → 100644 +47 −0 Original line number Diff line number Diff line # Install/unInstall package files in LAMMPS # mode = 0/1/2 for uninstall/install/update mode=$1 # arg1 = file, arg2 = file it depends on # enforce using portable C locale LC_ALL=C export LC_ALL action () { if (test $mode = 0) then rm -f ../$1 elif (! cmp -s $1 ../$1) then if (test -z "$2" || test -e ../$2) then cp $1 .. if (test $mode = 2) then echo " updating src/$1" fi fi elif (test -n "$2") then if (test ! -e ../$2) then rm -f ../$1 fi fi } # list of files with dependcies action bond_oxdna_fene.cpp bond_fene.h action bond_oxdna_fene.h bond_fene.h action fix_nve_dotc_langevin.cpp atom_vec_ellipsoid.h action fix_nve_dotc_langevin.h atom_vec_ellipsoid.h action fix_nve_dot.cpp atom_vec_ellipsoid.h action fix_nve_dot.h atom_vec_ellipsoid.h action mf_oxdna.h atom_vec_ellipsoid.h action pair_oxdna_coaxstk.cpp atom_vec_ellipsoid.h action pair_oxdna_coaxstk.h atom_vec_ellipsoid.h action pair_oxdna_excv.cpp atom_vec_ellipsoid.h action pair_oxdna_excv.h atom_vec_ellipsoid.h action pair_oxdna_hbond.cpp atom_vec_ellipsoid.h action pair_oxdna_hbond.h atom_vec_ellipsoid.h action pair_oxdna_stk.cpp atom_vec_ellipsoid.h action pair_oxdna_stk.h atom_vec_ellipsoid.h action pair_oxdna_xstk.cpp atom_vec_ellipsoid.h action pair_oxdna_xstk.h atom_vec_ellipsoid.h
