/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/ |
H A D | legacymdrunoptions.h | 115 { efXVG, "-dhdl", "dhdl", ffOPTWR }, 116 { efXVG, "-field", "field", ffOPTWR }, 117 { efXVG, "-table", "table", ffOPTRD }, 118 { efXVG, "-tablep", "tablep", ffOPTRD }, 121 { efXVG, "-tpi", "tpi", ffOPTWR }, 122 { efXVG, "-tpid", "tpidist", ffOPTWR }, 124 { efXVG, "-eo", "edsam", ffOPTWR }, 125 { efXVG, "-devout", "deviatie", ffOPTWR }, 126 { efXVG, "-runav", "runaver", ffOPTWR }, 127 { efXVG, "-px", "pullx", ffOPTWR }, [all …]
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H A D | legacymdrunoptions.h.preplumed | 105 { efXVG, "-dhdl", "dhdl", ffOPTWR }, 106 { efXVG, "-field", "field", ffOPTWR }, 107 { efXVG, "-table", "table", ffOPTRD }, 108 { efXVG, "-tablep", "tablep", ffOPTRD }, 111 { efXVG, "-tpi", "tpi", ffOPTWR }, 112 { efXVG, "-tpid", "tpidist", ffOPTWR }, 114 { efXVG, "-eo", "edsam", ffOPTWR }, 115 { efXVG, "-devout", "deviatie", ffOPTWR }, 116 { efXVG, "-runav", "runaver", ffOPTWR }, 117 { efXVG, "-px", "pullx", ffOPTWR }, [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/ |
H A D | legacymdrunoptions.h | 107 { efXVG, "-dhdl", "dhdl", ffOPTWR }, 108 { efXVG, "-field", "field", ffOPTWR }, 109 { efXVG, "-table", "table", ffOPTRD }, 113 { efXVG, "-tpi", "tpi", ffOPTWR }, 114 { efXVG, "-tpid", "tpidist", ffOPTWR }, 116 { efXVG, "-eo", "edsam", ffOPTWR }, 117 { efXVG, "-px", "pullx", ffOPTWR }, 118 { efXVG, "-pf", "pullf", ffOPTWR }, 119 { efXVG, "-ro", "rotation", ffOPTWR }, 125 { efXVG, "-awh", "awhinit", ffOPTRD }, [all …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/ |
H A D | legacymdrunoptions.h | 118 { efXVG, "-dhdl", "dhdl", ffOPTWR }, 119 { efXVG, "-field", "field", ffOPTWR }, 120 { efXVG, "-table", "table", ffOPTRD }, 124 { efXVG, "-tpi", "tpi", ffOPTWR }, 125 { efXVG, "-tpid", "tpidist", ffOPTWR }, 127 { efXVG, "-eo", "edsam", ffOPTWR }, 128 { efXVG, "-px", "pullx", ffOPTWR }, 129 { efXVG, "-pf", "pullf", ffOPTWR }, 130 { efXVG, "-ro", "rotation", ffOPTWR }, 136 { efXVG, "-awh", "awhinit", ffOPTRD }, [all …]
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H A D | legacymdrunoptions.h.preplumed | 107 { efXVG, "-dhdl", "dhdl", ffOPTWR }, 108 { efXVG, "-field", "field", ffOPTWR }, 109 { efXVG, "-table", "table", ffOPTRD }, 113 { efXVG, "-tpi", "tpi", ffOPTWR }, 114 { efXVG, "-tpid", "tpidist", ffOPTWR }, 116 { efXVG, "-eo", "edsam", ffOPTWR }, 117 { efXVG, "-px", "pullx", ffOPTWR }, 118 { efXVG, "-pf", "pullf", ffOPTWR }, 119 { efXVG, "-ro", "rotation", ffOPTWR }, 125 { efXVG, "-awh", "awhinit", ffOPTRD }, [all …]
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/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/ |
H A D | legacymdrunoptions.h | 112 { efXVG, "-dhdl", "dhdl", ffOPTWR }, 113 { efXVG, "-field", "field", ffOPTWR }, 114 { efXVG, "-table", "table", ffOPTRD }, 118 { efXVG, "-tpi", "tpi", ffOPTWR }, 119 { efXVG, "-tpid", "tpidist", ffOPTWR }, 121 { efXVG, "-eo", "edsam", ffOPTWR }, 122 { efXVG, "-px", "pullx", ffOPTWR }, 123 { efXVG, "-pf", "pullf", ffOPTWR }, 124 { efXVG, "-ro", "rotation", ffOPTWR }, 130 { efXVG, "-awh", "awhinit", ffOPTRD }, [all …]
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H A D | legacymdrunoptions.h.preplumed | 101 { efXVG, "-dhdl", "dhdl", ffOPTWR }, 102 { efXVG, "-field", "field", ffOPTWR }, 103 { efXVG, "-table", "table", ffOPTRD }, 107 { efXVG, "-tpi", "tpi", ffOPTWR }, 108 { efXVG, "-tpid", "tpidist", ffOPTWR }, 110 { efXVG, "-eo", "edsam", ffOPTWR }, 111 { efXVG, "-px", "pullx", ffOPTWR }, 112 { efXVG, "-pf", "pullf", ffOPTWR }, 113 { efXVG, "-ro", "rotation", ffOPTWR }, 119 { efXVG, "-awh", "awhinit", ffOPTRD }, [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/commandline/tests/ |
H A D | pargs.cpp | 263 t_filenm fnm[] = { { efXVG, "-o1", "out1", ffOPTWR }, in TEST_F() 264 { efXVG, "-o2", "out2", ffOPTWR }, in TEST_F() 265 { efXVG, "-om", "outm", ffWRMULT }, in TEST_F() 266 { efXVG, "-om2", "outm2", ffWRMULT } }; in TEST_F() 287 { efXVG, "-o", "out", ffWRITE }, in TEST_F() 288 { efXVG, "-om", "outm", ffWRMULT } }; in TEST_F() 304 { efXVG, "-o", "out", ffWRITE }, in TEST_F() 305 { efXVG, "-om", "outm", ffWRMULT } }; in TEST_F() 447 t_filenm fnm[] = { { efXVG, "-o1", "out1", ffOPTWR }, { efXVG, "-o2", "out2", ffOPTWR } }; in TEST_F()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
H A D | gmx_rama.cpp | 81 { efXVG, nullptr, "rama", ffWRITE } }; in gmx_rama() 94 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Ramachandran Plot", "Phi", "Psi", oenv); in gmx_rama() 113 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), nullptr); in gmx_rama()
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H A D | gmx_bundle.cpp | 251 { efNDX, nullptr, nullptr, ffOPTRD }, { efXVG, "-ol", "bun_len", ffWRITE }, in gmx_bundle() 252 { efXVG, "-od", "bun_dist", ffWRITE }, { efXVG, "-oz", "bun_z", ffWRITE }, in gmx_bundle() 253 { efXVG, "-ot", "bun_tilt", ffWRITE }, { efXVG, "-otr", "bun_tiltr", ffWRITE }, in gmx_bundle() 254 { efXVG, "-otl", "bun_tiltl", ffWRITE }, { efXVG, "-ok", "bun_kink", ffOPTWR }, in gmx_bundle() 255 { efXVG, "-okr", "bun_kinkr", ffOPTWR }, { efXVG, "-okl", "bun_kinkl", ffOPTWR }, in gmx_bundle()
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H A D | gmx_principal.cpp | 102 { efNDX, nullptr, nullptr, ffOPTRD }, { efXVG, "-a1", "paxis1", ffWRITE }, in gmx_principal() 103 { efXVG, "-a2", "paxis2", ffWRITE }, { efXVG, "-a3", "paxis3", ffWRITE }, in gmx_principal() 104 { efXVG, "-om", "moi", ffWRITE } }; in gmx_principal()
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H A D | gmx_angle.cpp | 184 { efXVG, "-od", "angdist", ffWRITE }, { efXVG, "-ov", "angaver", ffOPTWR }, in gmx_g_angle() 185 { efXVG, "-of", "dihfrac", ffOPTWR }, { efXVG, "-ot", "dihtrans", ffOPTWR }, in gmx_g_angle() 186 { efXVG, "-oh", "trhisto", ffOPTWR }, { efXVG, "-oc", "dihcorr", ffOPTWR }, in gmx_g_angle()
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H A D | gmx_gyrate.cpp | 245 { efNDX, nullptr, nullptr, ffOPTRD }, { efXVG, nullptr, "gyrate", ffWRITE }, in gmx_gyrate() 246 { efXVG, "-acf", "moi-acf", ffOPTWR }, in gmx_gyrate() 302 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Radius of Charge (total and around axes)", in gmx_gyrate() 307 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Moments of inertia (total and around axes)", in gmx_gyrate() 312 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Radius of gyration (total and around axes)", in gmx_gyrate() 409 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), "-nxy"); in gmx_gyrate()
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H A D | gmx_rotacf.cpp | 106 { efXVG, "-o", "rotacf", ffWRITE } }; in gmx_rotacf() 231 do_autocorr(ftp2fn(efXVG, NFILE, fnm), oenv, "Rotational Correlation Function", teller, in gmx_rotacf() 235 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), nullptr); in gmx_rotacf()
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H A D | gmx_lie.cpp | 184 t_filenm fnm[] = { { efEDR, "-f", "ener", ffREAD }, { efXVG, "-o", "lie", ffWRITE } }; in gmx_lie() 199 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "LIE free energy estimate", "Time (ps)", in gmx_lie() 223 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), "-nxy"); in gmx_lie()
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H A D | gmx_tcaf.cpp | 342 { efNDX, nullptr, nullptr, ffOPTRD }, { efXVG, "-ot", "transcur", ffOPTWR }, in gmx_tcaf() 343 { efXVG, "-oa", "tcaf_all", ffWRITE }, { efXVG, "-o", "tcaf", ffWRITE }, in gmx_tcaf() 344 { efXVG, "-of", "tcaf_fit", ffWRITE }, { efXVG, "-oc", "tcaf_cub", ffOPTWR }, in gmx_tcaf() 345 { efXVG, "-ov", "visc_k", ffWRITE } }; in gmx_tcaf()
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H A D | gmx_helixorient.cpp | 158 { efDAT, "-ocenter", "center", ffWRITE }, { efXVG, "-orise", "rise", ffWRITE }, in gmx_helixorient() 159 { efXVG, "-oradius", "radius", ffWRITE }, { efXVG, "-otwist", "twist", ffWRITE }, in gmx_helixorient() 160 { efXVG, "-obending", "bending", ffWRITE }, { efXVG, "-otilt", "tilt", ffWRITE }, in gmx_helixorient() 161 { efXVG, "-orot", "rotation", ffWRITE } in gmx_helixorient()
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H A D | gmx_sans.cpp | 150 { efXVG, "-pr", "pr", ffWRITE }, in gmx_sans() 151 { efXVG, "-sq", "sq", ffWRITE }, in gmx_sans() 152 { efXVG, "-prframe", "prframe", ffOPTWR }, in gmx_sans() 153 { efXVG, "-sqframe", "sqframe", ffOPTWR } } }; in gmx_sans()
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H A D | gmx_sigeps.cpp | 96 t_filenm fnm[] = { { efXVG, "-o", "potje", ffWRITE } }; in gmx_sigeps() 154 fp = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Potential", "r (nm)", "E (kJ/mol)", oenv); in gmx_sigeps() 181 do_view(oenv, ftp2fn(efXVG, NFILE, fnm), nullptr); in gmx_sigeps()
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H A D | gmx_sorient.cpp | 193 { efNDX, nullptr, nullptr, ffOPTRD }, { efXVG, nullptr, "sori", ffWRITE }, in gmx_sorient() 194 { efXVG, "-no", "snor", ffWRITE }, { efXVG, "-ro", "sord", ffWRITE }, in gmx_sorient() 195 { efXVG, "-co", "scum", ffWRITE }, { efXVG, "-rc", "scount", ffWRITE } }; in gmx_sorient()
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H A D | gmx_clustsize.cpp | 542 { efXPM, "-ow", "csizew", ffWRITE }, { efXVG, "-nc", "nclust", ffWRITE }, in gmx_clustsize() 543 { efXVG, "-mc", "maxclust", ffWRITE }, { efXVG, "-ac", "avclust", ffWRITE }, in gmx_clustsize() 544 { efXVG, "-hc", "histo-clust", ffWRITE }, { efXVG, "-temp", "temp", ffOPTWR }, in gmx_clustsize()
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H A D | gmx_nmr.cpp | 437 { efXVG, "-viol", "violaver", ffOPTWR }, in gmx_nmr() 438 { efXVG, "-pairs", "pairs", ffOPTWR }, in gmx_nmr() 439 { efXVG, "-ora", "orienta", ffOPTWR }, in gmx_nmr() 440 { efXVG, "-ort", "orientt", ffOPTWR }, in gmx_nmr() 441 { efXVG, "-oda", "orideva", ffOPTWR }, in gmx_nmr() 442 { efXVG, "-odr", "oridevr", ffOPTWR }, in gmx_nmr() 443 { efXVG, "-odt", "oridevt", ffOPTWR }, in gmx_nmr() 444 { efXVG, "-oten", "oriten", ffOPTWR } }; in gmx_nmr()
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H A D | gmx_dielectric.cpp | 273 t_filenm fnm[] = { { efXVG, "-f", "dipcorr", ffREAD }, in gmx_dielectric() 274 { efXVG, "-d", "deriv", ffWRITE }, in gmx_dielectric() 275 { efXVG, "-o", "epsw", ffWRITE }, in gmx_dielectric() 276 { efXVG, "-c", "cole", ffWRITE } }; in gmx_dielectric()
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/tools/ |
H A D | tune_pme.cpp | 2202 { efXVG, "-dhdl", "dhdl", ffOPTWR }, in gmx_tune_pme() 2203 { efXVG, "-field", "field", ffOPTWR }, in gmx_tune_pme() 2204 { efXVG, "-table", "table", ffOPTRD }, in gmx_tune_pme() 2206 { efXVG, "-tableb", "table", ffOPTRD }, in gmx_tune_pme() 2208 { efXVG, "-tpi", "tpi", ffOPTWR }, in gmx_tune_pme() 2211 { efXVG, "-eo", "edsam", ffOPTWR }, in gmx_tune_pme() 2212 { efXVG, "-px", "pullx", ffOPTWR }, in gmx_tune_pme() 2213 { efXVG, "-pf", "pullf", ffOPTWR }, in gmx_tune_pme() 2214 { efXVG, "-ro", "rotation", ffOPTWR }, in gmx_tune_pme() 2234 { efXVG, "-bpx", "benchpx", ffOPTWR }, in gmx_tune_pme() [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/commandline/ |
H A D | viewit.cpp | 52 static const int can_view_ftp[] = { 0, efEPS, efXPM, efXVG, efPDB }; 90 case efXVG: in do_view()
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