--- /usr/brule28/cshome/closson/src/gromacs-trellisfs/gromacs-3.2.1/src/tools/make_edi.c Tue Mar 2 14:11:44 2004 +++ make_edi.c Tue Mar 2 15:29:14 2004 @@ -465,31 +465,31 @@ static real radfix=0.0; static int* listen[evEND]; t_pargs pa[] = { - { evOptions[evMON], FALSE, etSTR, {&evSelections[evMON]}, + { "-mon", FALSE, etSTR, {NULL}, "Indices of eigenvectors for projections of x, v and f (e.g. 1,2-5,9) or 1-100:10 means 1 11 21 31 ... 91 " }, - { evOptions[evLINFIX], FALSE, etSTR, {&evSelections[evLINFIX]}, + { "-linfix", FALSE, etSTR, {NULL}, "Indices of eigenvectors for fixed increment linear sampling" }, - { evOptions[evLINACC], FALSE, etSTR, {&evSelections[evLINACC]}, + { "-linacc", FALSE, etSTR, {NULL}, "Indices of eigenvectors for acceptance linear sampling" }, - { evOptions[evRADFIX], FALSE, etSTR, {&evSelections[evRADFIX]}, + { "-radfix", FALSE, etSTR, {NULL}, "Indices of eigenvectors for fixed increment radius expansion" }, - { evOptions[evRADACC], FALSE, etSTR, {&evSelections[evRADACC]}, + { "-radacc", FALSE, etSTR, {NULL}, "Indices of eigenvectors for acceptance radius expansion" }, - { evOptions[evRADCON], FALSE, etSTR, {&evSelections[evRADCON]}, + { "-radcon", FALSE, etSTR, {NULL}, "Indices of eigenvectors for acceptance radius contraction" }, - { "-outfrq", FALSE, etINT, {&edi_params.outfrq}, + { "-outfrq", FALSE, etINT, {NULL}, "freqency (in steps) of writing output in .edo file" }, - { "-logfrq", FALSE, etINT, {&edi_params.logfrq}, + { "-logfrq", FALSE, etINT, {NULL}, "frequency (in steps) of writing to log" }, - { "-slope", FALSE, etREAL, { &edi_params.slope}, + { "-slope", FALSE, etREAL, {NULL}, "minimal slope in acceptance radius expamsion"}, - { "-maxedsteps", FALSE, etINT, {&edi_params.maxedsteps}, + { "-maxedsteps", FALSE, etINT, {NULL}, "max nr of steps per cycle" }, - { evStepOptions[evLINFIX], FALSE, etSTR, {&evParams[evLINFIX]}, + { "-linstep", FALSE, etSTR, {NULL}, "Stepsizes (nm/step) for fixed increment linear sampling (put in quotes! \"1.0 2.3 5.1 -3.1\")"}, - { evStepOptions[evLINACC], FALSE, etSTR, {&evParams[evLINACC]}, + { "-accdir", FALSE, etSTR, {NULL}, "Directions for acceptance linear sampling - only sign counts! (put in quotes! \"-1 +1 -1.1\")"}, - { evStepOptions[evRADFIX], FALSE, etREAL, {&radfix}, + { "-radstep", FALSE, etREAL, {NULL}, "Stepsize (nm/step) for fixed increment radius expansion"} }; #define NPA asize(pa) @@ -532,6 +532,21 @@ { efEDI, "-o", "sam", ffWRITE } }; #define NFILE asize(fnm) + + pa[0].u.c = &evSelections[evMON]; + pa[1].u.c = &evSelections[evLINFIX]; + pa[2].u.c = &evSelections[evLINACC]; + pa[3].u.c = &evSelections[evRADFIX]; + pa[4].u.c = &evSelections[evRADACC]; + pa[5].u.c = &evSelections[evRADCON]; + pa[6].u.i = &edi_params.outfrq; + pa[7].u.i = &edi_params.logfrq; + pa[8].u.r = &edi_params.slope; + pa[9].u.i = &edi_params.maxedsteps; + pa[10].u.c = &evParams[evLINFIX]; + pa[11].u.c = &evParams[evLINACC]; + pa[12].u.r = &radfix; + edi_params.outfrq=100; edi_params.logfrq=100; edi_params.slope=0.0; edi_params.maxedsteps=0; CopyRight(stderr,argv[0]); parse_common_args(&argc,argv, 0 ,