/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdlib/ |
H A D | trajectory_writing.cpp | 81 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() [all …]
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H A D | mdoutf.cpp | 530 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() [all …]
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H A D | mdoutf.h | 135 int mdof_flags,
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/modularsimulator/ |
H A D | statepropagatordata.cpp | 396 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() [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
H A D | minimize.cpp | 521 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() [all …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
H A D | minimize.cpp | 579 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() [all …]
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H A D | minimize.cpp.preplumed | 534 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; [all …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
H A D | minimize.cpp | 567 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() [all …]
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H A D | minimize.cpp.preplumed | 520 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; [all …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
H A D | minimize.cpp | 563 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() [all …]
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H A D | minimize.cpp.preplumed | 516 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; [all …]
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