| /dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
| H A D | gmx_saxs.cpp | 71 { efNDX, nullptr, nullptr, ffOPTRD }, { efDAT, "-d", "sfactor", ffOPTRD }, in gmx_saxs()
83 fnDAT = ftp2fn(efDAT, NFILE, fnm); in gmx_saxs()
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| H A D | gmx_wheel.cpp | 240 t_filenm fnm[] = { { efDAT, "-f", nullptr, ffREAD }, { efEPS, "-o", nullptr, ffWRITE } }; in gmx_wheel()
279 nres = get_lines(ftp2fn(efDAT, NFILE, fnm), &resnm); in gmx_wheel()
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| H A D | gmx_densmap.cpp | 143 { efDAT, "-od", "densmap", ffOPTWR }, in gmx_densmap()
496 if (ftp2bSet(efDAT, NFILE, fnm)) in gmx_densmap()
498 fp = gmx_ffopen(ftp2fn(efDAT, NFILE, fnm), "w"); in gmx_densmap()
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| H A D | gmx_sans.cpp | 149 { efDAT, "-d", "nsfactor", ffOPTRD }, in gmx_sans()
211 fnDAT = ftp2fn(efDAT, NFILE, fnm); in gmx_sans()
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| H A D | gmx_helixorient.cpp | 157 { efNDX, nullptr, nullptr, ffOPTRD }, { efDAT, "-oaxis", "helixaxis", ffWRITE }, in gmx_helixorient()
158 { efDAT, "-ocenter", "center", ffWRITE }, { efXVG, "-orise", "rise", ffWRITE }, in gmx_helixorient()
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| H A D | gmx_enemat.cpp | 187 { efDAT, "-groups", "groups", ffREAD }, in gmx_enemat()
188 { efDAT, "-eref", "eref", ffOPTRD }, in gmx_enemat()
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| H A D | gmx_density.cpp | 726 { efDAT, "-ei", "electrons", ffOPTRD }, /* file with nr. of electrons */ in gmx_density()
774 nr_electrons = get_electrons(&el_tab, ftp2fn(efDAT, NFILE, fnm)); in gmx_density()
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| H A D | gmx_dyecoupl.cpp | 89 { efDAT, "-o", "rkappa", ffOPTWR }, { efXVG, "-rhist", "rhist", ffOPTWR }, in gmx_dyecoupl()
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| H A D | gmx_wham.cpp | 3553 { efDAT, "-ix", "pullx-files", ffOPTRD }, /* wham input: pullf.xvg's and tprs */ in gmx_wham()
3554 { efDAT, "-if", "pullf-files", ffOPTRD }, /* wham input: pullf.xvg's and tprs */ in gmx_wham()
3555 { efDAT, "-it", "tpr-files", ffOPTRD }, /* wham input: tprs */ in gmx_wham()
3556 { efDAT, "-ip", "pdo-files", ffOPTRD }, /* wham input: pdo files (gmx3 style) */ in gmx_wham()
3557 { efDAT, "-is", "coordsel", ffOPTRD }, /* input: select pull coords to use */ in gmx_wham()
3561 { efDAT, "-iiact", "iact-in", ffOPTRD }, /* reading integrated autocorrelation times */ in gmx_wham()
3564 { efDAT, "-tab", "umb-pot", ffOPTRD }, /* Tabulated umbrella potential (if not harmonic) */ in gmx_wham()
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| H A D | gmx_chi.cpp | 1424 { efDAT, "-ss", "ssdump", ffOPTRD }, in gmx_chi()
1486 bSSHisto = ftp2bSet(efDAT, NFILE, fnm); in gmx_chi()
1541 bNormHisto, bSSHisto, ftp2fn(efDAT, NFILE, fnm), bfac_max, &atoms, bDo_jc, in gmx_chi()
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| H A D | gmx_rmsdist.cpp | 709 { efNDX, nullptr, nullptr, ffOPTRD }, { efDAT, "-equiv", "equiv", ffOPTRD }, in gmx_rmsdist()
713 { efDAT, "-noe", "noe", ffOPTWR }, in gmx_rmsdist()
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| H A D | gmx_rms.cpp | 239 { efXPM, "-m", "rmsd", ffOPTWR }, { efDAT, "-bin", "rmsd", ffOPTWR }, in gmx_rms()
1044 fp = ftp2FILE(efDAT, NFILE, fnm, "wb"); in gmx_rms()
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| H A D | gmx_covar.cpp | 184 { efLOG, nullptr, "covar", ffWRITE }, { efDAT, "-ascii", "covar", ffOPTWR }, in gmx_covar()
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| H A D | gmx_do_dssp.cpp | 534 { efNDX, nullptr, nullptr, ffOPTRD }, { efDAT, "-ssdump", "ssdump", ffOPTWR }, in gmx_do_dssp()
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| H A D | gmx_densorder.cpp | 768 { efDAT, "-o", "Density4D", in gmx_densorder()
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
| H A D | legacymdrunoptions.h | 137 { efDAT, "-plumed", "plumed", ffOPTRD }, /* PLUMED */
138 { efDAT, "-membed", "membed", ffOPTRD },
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| H A D | legacymdrunoptions.cpp | 179 …plumed_cmd(plumedmain,"setPlumedDat",ftp2fn(efDAT,static_cast<int>(filenames.size()), filenames.da… in updateFromCommandLine()
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
| H A D | legacymdrunoptions.h | 131 { efDAT, "-plumed", "plumed", ffOPTRD }, /* PLUMED */
132 { efDAT, "-membed", "membed", ffOPTRD },
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| H A D | legacymdrunoptions.cpp | 178 …plumed_cmd(plumedmain,"setPlumedDat",ftp2fn(efDAT,static_cast<int>(filenames.size()), filenames.da… in updateFromCommandLine()
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| /dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
| H A D | legacymdrunoptions.h | 136 { efDAT, "-plumed", "plumed", ffOPTRD }, /* PLUMED */
137 { efDAT, "-membed", "membed", ffOPTRD },
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| H A D | legacymdrunoptions.cpp | 229 …plumed_cmd(plumedmain,"setPlumedDat",ftp2fn(efDAT,static_cast<int>(filenames.size()), filenames.da… in updateFromCommandLine()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/fileio/ |
| H A D | filetypes.h | 76 efDAT, enumerator
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
| H A D | legacymdrunoptions.h | 126 { efDAT, "-membed", "membed", ffOPTRD },
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/options/ |
| H A D | filenameoption.cpp | 86 { eftPlot, efXVG }, { eftGenericData, efDAT },
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| /dports/science/plumed/plumed2-2.7.2/patches/ |
| H A D | gromacs-4.5.7.diff | 212 + { efDAT, "-plumed", "plumed", ffOPTRD }, /* PLUMED */
245 + plumed_cmd(plumedmain,"setPlumedDat",ftp2fn(efDAT,NFILE,fnm));
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