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Searched refs:efXVG (Results 1 – 25 of 72) sorted by relevance

123

/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2019.6.diff/src/gromacs/mdrun/
H A Dlegacymdrunoptions.h115 { 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 …]
H A Dlegacymdrunoptions.h.preplumed105 { 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 …]
/dports/science/gromacs/gromacs-2021.4/src/gromacs/mdrun/
H A Dlegacymdrunoptions.h107 { 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 …]
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2021.diff/src/gromacs/mdrun/
H A Dlegacymdrunoptions.h118 { 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 …]
H A Dlegacymdrunoptions.h.preplumed107 { 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 …]
/dports/science/plumed/plumed2-2.7.2/patches/gromacs-2020.6.diff/src/gromacs/mdrun/
H A Dlegacymdrunoptions.h112 { 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 …]
H A Dlegacymdrunoptions.h.preplumed101 { 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 …]
/dports/science/gromacs/gromacs-2021.4/src/gromacs/commandline/tests/
H A Dpargs.cpp263 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()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/
H A Dgmx_rama.cpp81 { 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()
H A Dgmx_bundle.cpp251 { 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()
H A Dgmx_principal.cpp102 { 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()
H A Dgmx_angle.cpp184 { 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()
H A Dgmx_gyrate.cpp245 { 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()
H A Dgmx_rotacf.cpp106 { 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()
H A Dgmx_lie.cpp184 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()
H A Dgmx_tcaf.cpp342 { 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()
H A Dgmx_helixorient.cpp158 { 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()
H A Dgmx_sans.cpp150 { 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()
H A Dgmx_sigeps.cpp96 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()
H A Dgmx_sorient.cpp193 { 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()
H A Dgmx_clustsize.cpp542 { 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()
H A Dgmx_nmr.cpp437 { 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()
H A Dgmx_dielectric.cpp273 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()
/dports/science/gromacs/gromacs-2021.4/src/gromacs/tools/
H A Dtune_pme.cpp2202 { 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 …]
/dports/science/gromacs/gromacs-2021.4/src/gromacs/commandline/
H A Dviewit.cpp52 static const int can_view_ftp[] = { 0, efEPS, efXPM, efXVG, efPDB };
90 case efXVG: in do_view()

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