/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
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+ *
* And Hey:
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*/
#include "names.h"
#include "sfactor.h"
-int gmx_saxs(int argc,char *argv[])
+int gmx_saxs(int argc, char *argv[])
{
- const char *desc[] = {
+ const char *desc[] = {
"g_saxs calculates SAXS structure factors for given index groups based on Cromer's method.",
"Both topology and trajectory files are required."
};
- static real start_q=0.0, end_q=60.0, energy=12.0;
- static int ngroups=1;
+ static real start_q = 0.0, end_q = 60.0, energy = 12.0;
+ static int ngroups = 1;
- t_pargs pa[] = {
+ t_pargs pa[] = {
{ "-ng", FALSE, etINT, {&ngroups},
"Number of groups to compute SAXS" },
{"-startq", FALSE, etREAL, {&start_q},
"Energy of the incoming X-ray (keV) "}
};
#define NPA asize(pa)
- const char *fnTPS,*fnTRX,*fnNDX,*fnDAT=NULL;
+ const char *fnTPS, *fnTRX, *fnNDX, *fnDAT = NULL;
output_env_t oenv;
- t_filenm fnm[] = {
+ t_filenm fnm[] = {
{ efTRX, "-f", NULL, ffREAD },
{ efTPS, NULL, NULL, ffREAD },
{ efNDX, NULL, NULL, ffOPTRD },
{ efXVG, "-sq", "sq", ffWRITE },
};
#define NFILE asize(fnm)
- parse_common_args(&argc,argv, PCA_CAN_TIME | PCA_BE_NICE,
- NFILE,fnm,NPA,pa,asize(desc),desc,0,NULL,&oenv);
+ parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_BE_NICE,
+ NFILE, fnm, NPA, pa, asize(desc), desc, 0, NULL, &oenv);
- fnTPS = ftp2fn(efTPS,NFILE,fnm);
- fnTRX = ftp2fn(efTRX,NFILE,fnm);
- fnDAT = ftp2fn(efDAT,NFILE,fnm);
- fnNDX = ftp2fn_null(efNDX,NFILE,fnm);
+ fnTPS = ftp2fn(efTPS, NFILE, fnm);
+ fnTRX = ftp2fn(efTRX, NFILE, fnm);
+ fnDAT = ftp2fn(efDAT, NFILE, fnm);
+ fnNDX = ftp2fn_null(efNDX, NFILE, fnm);
- do_scattering_intensity(fnTPS,fnNDX,opt2fn("-sq",NFILE,fnm),
- fnTRX,fnDAT,
- start_q, end_q, energy, ngroups,oenv);
+ do_scattering_intensity(fnTPS, fnNDX, opt2fn("-sq", NFILE, fnm),
+ fnTRX, fnDAT,
+ start_q, end_q, energy, ngroups, oenv);
- please_cite(stdout,"Cromer1968a");
+ please_cite(stdout, "Cromer1968a");
thanx(stderr);