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Searched refs:mdof_flags (Results 1 – 11 of 11) sorted by relevance

/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/
H A Dtrajectory_writing.cpp81 int mdof_flags; in do_md_trajectory_writing() local
84 mdof_flags = 0; in do_md_trajectory_writing()
87 mdof_flags |= MDOF_X; in do_md_trajectory_writing()
91 mdof_flags |= MDOF_V; in do_md_trajectory_writing()
95 mdof_flags |= MDOF_F; in do_md_trajectory_writing()
99 mdof_flags |= MDOF_X_COMPRESSED; in do_md_trajectory_writing()
103 mdof_flags |= MDOF_CPT; in do_md_trajectory_writing()
107 mdof_flags |= MDOF_BOX; in do_md_trajectory_writing()
111 mdof_flags |= MDOF_LAMBDA; in do_md_trajectory_writing()
115 mdof_flags |= MDOF_BOX_COMPRESSED; in do_md_trajectory_writing()
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H A Dmdoutf.cpp530 if (mdof_flags & MDOF_CPT) in mdoutf_write_to_trajectory_files()
542 if (mdof_flags & MDOF_V) in mdoutf_write_to_trajectory_files()
550 if (mdof_flags & MDOF_F) in mdoutf_write_to_trajectory_files()
567 if (mdof_flags & MDOF_CPT) in mdoutf_write_to_trajectory_files()
573 if (mdof_flags & (MDOF_X | MDOF_V | MDOF_F)) in mdoutf_write_to_trajectory_files()
604 if (mdof_flags & MDOF_X_COMPRESSED) in mdoutf_write_to_trajectory_files()
647 if (mdof_flags & (MDOF_BOX | MDOF_LAMBDA) && !(mdof_flags & (MDOF_X | MDOF_V | MDOF_F))) in mdoutf_write_to_trajectory_files()
653 if (mdof_flags & MDOF_BOX) in mdoutf_write_to_trajectory_files()
657 if (mdof_flags & MDOF_LAMBDA) in mdoutf_write_to_trajectory_files()
665 && !(mdof_flags & (MDOF_X_COMPRESSED))) in mdoutf_write_to_trajectory_files()
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H A Dmdoutf.h135 int mdof_flags,
/dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/
H A Dstatepropagatordata.cpp396 unsigned int mdof_flags = 0; in write() local
399 mdof_flags |= MDOF_X; in write()
403 mdof_flags |= MDOF_V; in write()
407 mdof_flags |= MDOF_F; in write()
411 mdof_flags |= MDOF_X_COMPRESSED; in write()
415 mdof_flags |= MDOF_BOX; in write()
419 mdof_flags |= MDOF_LAMBDA; in write()
423 mdof_flags |= MDOF_BOX_COMPRESSED; in write()
427 mdof_flags |= MDOF_LAMBDA_COMPRESSED; in write()
430 if (mdof_flags == 0) in write()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/
H A Dminimize.cpp521 int mdof_flags = 0; in write_em_traj() local
525 mdof_flags |= MDOF_X; in write_em_traj()
529 mdof_flags |= MDOF_F; in write_em_traj()
535 mdof_flags |= MDOF_IMD; in write_em_traj()
539 mdoutf_write_to_trajectory_files(fplog, cr, outf, mdof_flags, top_global->natoms, step, in write_em_traj()
1660 int mdof_flags; in do_lbfgs() local
1850 mdof_flags = 0; in do_lbfgs()
1853 mdof_flags |= MDOF_X; in do_lbfgs()
1858 mdof_flags |= MDOF_F; in do_lbfgs()
1863 mdof_flags |= MDOF_IMD; in do_lbfgs()
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/
H A Dminimize.cpp579 int mdof_flags = 0; in write_em_traj() local
583 mdof_flags |= MDOF_X; in write_em_traj()
587 mdof_flags |= MDOF_F; in write_em_traj()
593 mdof_flags |= MDOF_IMD; in write_em_traj()
596 mdoutf_write_to_trajectory_files(fplog, cr, outf, mdof_flags, in write_em_traj()
1807 int mdof_flags; in do_lbfgs() local
1994 mdof_flags = 0; in do_lbfgs()
1997 mdof_flags |= MDOF_X; in do_lbfgs()
2002 mdof_flags |= MDOF_F; in do_lbfgs()
2007 mdof_flags |= MDOF_IMD; in do_lbfgs()
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H A Dminimize.cpp.preplumed534 int mdof_flags = 0;
538 mdof_flags |= MDOF_X;
542 mdof_flags |= MDOF_F;
548 mdof_flags |= MDOF_IMD;
551 mdoutf_write_to_trajectory_files(fplog, cr, outf, mdof_flags,
1732 int mdof_flags;
1919 mdof_flags = 0;
1922 mdof_flags |= MDOF_X;
1927 mdof_flags |= MDOF_F;
1932 mdof_flags |= MDOF_IMD;
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/
H A Dminimize.cpp567 int mdof_flags = 0; in write_em_traj() local
571 mdof_flags |= MDOF_X; in write_em_traj()
575 mdof_flags |= MDOF_F; in write_em_traj()
581 mdof_flags |= MDOF_IMD; in write_em_traj()
585 mdoutf_write_to_trajectory_files(fplog, cr, outf, mdof_flags, top_global->natoms, step, in write_em_traj()
1737 int mdof_flags; in do_lbfgs() local
1927 mdof_flags = 0; in do_lbfgs()
1930 mdof_flags |= MDOF_X; in do_lbfgs()
1935 mdof_flags |= MDOF_F; in do_lbfgs()
1940 mdof_flags |= MDOF_IMD; in do_lbfgs()
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H A Dminimize.cpp.preplumed520 int mdof_flags = 0;
524 mdof_flags |= MDOF_X;
528 mdof_flags |= MDOF_F;
534 mdof_flags |= MDOF_IMD;
538 mdoutf_write_to_trajectory_files(fplog, cr, outf, mdof_flags, top_global->natoms, step,
1659 int mdof_flags;
1849 mdof_flags = 0;
1852 mdof_flags |= MDOF_X;
1857 mdof_flags |= MDOF_F;
1862 mdof_flags |= MDOF_IMD;
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/
H A Dminimize.cpp563 int mdof_flags = 0; in write_em_traj() local
567 mdof_flags |= MDOF_X; in write_em_traj()
571 mdof_flags |= MDOF_F; in write_em_traj()
577 mdof_flags |= MDOF_IMD; in write_em_traj()
580 mdoutf_write_to_trajectory_files(fplog, cr, outf, mdof_flags, top_global->natoms, step, in write_em_traj()
1728 int mdof_flags; in do_lbfgs() local
1920 mdof_flags = 0; in do_lbfgs()
1923 mdof_flags |= MDOF_X; in do_lbfgs()
1928 mdof_flags |= MDOF_F; in do_lbfgs()
1933 mdof_flags |= MDOF_IMD; in do_lbfgs()
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H A Dminimize.cpp.preplumed516 int mdof_flags = 0;
520 mdof_flags |= MDOF_X;
524 mdof_flags |= MDOF_F;
530 mdof_flags |= MDOF_IMD;
533 mdoutf_write_to_trajectory_files(fplog, cr, outf, mdof_flags, top_global->natoms, step,
1650 int mdof_flags;
1842 mdof_flags = 0;
1845 mdof_flags |= MDOF_X;
1850 mdof_flags |= MDOF_F;
1855 mdof_flags |= MDOF_IMD;
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