/*
- *
+ *
* 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
- *
+ *
* And Hey:
* GROningen Mixture of Alchemy and Childrens' Stories
*/
#define XTC_MAGIC 1995
-static int xdr_r2f(XDR *xdrs,real *r,gmx_bool bRead)
+static int xdr_r2f(XDR *xdrs, real *r, gmx_bool bRead)
{
#ifdef GMX_DOUBLE
float f;
int ret;
-
+
if (!bRead)
- f = *r;
- ret = xdr_float(xdrs,&f);
+ {
+ f = *r;
+ }
+ ret = xdr_float(xdrs, &f);
if (bRead)
- *r = f;
-
+ {
+ *r = f;
+ }
+
return ret;
#else
- return xdr_float(xdrs,(float *)r);
+ return xdr_float(xdrs, (float *)r);
#endif
}
-t_fileio *open_xtc(const char *fn,const char *mode)
+t_fileio *open_xtc(const char *fn, const char *mode)
{
- return gmx_fio_open(fn,mode);
+ return gmx_fio_open(fn, mode);
}
void close_xtc(t_fileio *fio)
static void check_xtc_magic(int magic)
{
- if (magic != XTC_MAGIC)
- gmx_fatal(FARGS,"Magic Number Error in XTC file (read %d, should be %d)",
- magic,XTC_MAGIC);
+ if (magic != XTC_MAGIC)
+ {
+ gmx_fatal(FARGS, "Magic Number Error in XTC file (read %d, should be %d)",
+ magic, XTC_MAGIC);
+ }
}
-int xtc_check(const char *str,gmx_bool bResult,const char *file,int line)
+int xtc_check(const char *str, gmx_bool bResult, const char *file, int line)
{
- if (!bResult) {
- if (debug)
- fprintf(debug,"\nXTC error: read/write of %s failed, "
- "source file %s, line %d\n",str,file,line);
- return 0;
- }
- return 1;
+ if (!bResult)
+ {
+ if (debug)
+ {
+ fprintf(debug, "\nXTC error: read/write of %s failed, "
+ "source file %s, line %d\n", str, file, line);
+ }
+ return 0;
+ }
+ return 1;
}
-void xtc_check_fat_err(const char *str,gmx_bool bResult,const char *file,int line)
+void xtc_check_fat_err(const char *str, gmx_bool bResult, const char *file, int line)
{
- if (!bResult) {
- gmx_fatal(FARGS,"XTC read/write of %s failed, "
- "source file %s, line %d\n",str,file,line);
- }
+ if (!bResult)
+ {
+ gmx_fatal(FARGS, "XTC read/write of %s failed, "
+ "source file %s, line %d\n", str, file, line);
+ }
}
-static int xtc_header(XDR *xd,int *magic,int *natoms,int *step,real *time,
- gmx_bool bRead,gmx_bool *bOK)
+static int xtc_header(XDR *xd, int *magic, int *natoms, int *step, real *time,
+ gmx_bool bRead, gmx_bool *bOK)
{
- int result;
-
- if (xdr_int(xd,magic) == 0)
- return 0;
- result=XTC_CHECK("natoms", xdr_int(xd,natoms)); /* number of atoms */
- if (result)
- result=XTC_CHECK("step", xdr_int(xd,step)); /* frame number */
- if (result)
- result=XTC_CHECK("time", xdr_r2f(xd,time,bRead)); /* time */
- *bOK=(result!=0);
-
- return result;
+ int result;
+
+ if (xdr_int(xd, magic) == 0)
+ {
+ return 0;
+ }
+ result = XTC_CHECK("natoms", xdr_int(xd, natoms)); /* number of atoms */
+ if (result)
+ {
+ result = XTC_CHECK("step", xdr_int(xd, step)); /* frame number */
+ }
+ if (result)
+ {
+ result = XTC_CHECK("time", xdr_r2f(xd, time, bRead)); /* time */
+ }
+ *bOK = (result != 0);
+
+ return result;
}
-static int xtc_coord(XDR *xd,int *natoms,matrix box,rvec *x,real *prec, gmx_bool bRead)
+static int xtc_coord(XDR *xd, int *natoms, matrix box, rvec *x, real *prec, gmx_bool bRead)
{
- int i,j,result;
+ int i, j, result;
#ifdef GMX_DOUBLE
- float *ftmp;
- float fprec;
+ float *ftmp;
+ float fprec;
#endif
-
- /* box */
- result=1;
- for(i=0; ((i<DIM) && result); i++)
- for(j=0; ((j<DIM) && result); j++)
- result=XTC_CHECK("box",xdr_r2f(xd,&(box[i][j]),bRead));
-
- if (!result)
- return result;
-
+
+ /* box */
+ result = 1;
+ for (i = 0; ((i < DIM) && result); i++)
+ {
+ for (j = 0; ((j < DIM) && result); j++)
+ {
+ result = XTC_CHECK("box", xdr_r2f(xd, &(box[i][j]), bRead));
+ }
+ }
+
+ if (!result)
+ {
+ return result;
+ }
+
#ifdef GMX_DOUBLE
- /* allocate temp. single-precision array */
- snew(ftmp,(*natoms)*DIM);
-
- /* Copy data to temp. array if writing */
- if(!bRead)
- {
- for(i=0; (i<*natoms); i++)
- {
- ftmp[DIM*i+XX]=x[i][XX];
- ftmp[DIM*i+YY]=x[i][YY];
- ftmp[DIM*i+ZZ]=x[i][ZZ];
- }
- fprec = *prec;
- }
- result=XTC_CHECK("x",xdr3dfcoord(xd,ftmp,natoms,&fprec));
-
- /* Copy from temp. array if reading */
- if(bRead)
- {
- for(i=0; (i<*natoms); i++)
- {
- x[i][XX] = ftmp[DIM*i+XX];
- x[i][YY] = ftmp[DIM*i+YY];
- x[i][ZZ] = ftmp[DIM*i+ZZ];
- }
- *prec = fprec;
- }
- sfree(ftmp);
+ /* allocate temp. single-precision array */
+ snew(ftmp, (*natoms)*DIM);
+
+ /* Copy data to temp. array if writing */
+ if (!bRead)
+ {
+ for (i = 0; (i < *natoms); i++)
+ {
+ ftmp[DIM*i+XX] = x[i][XX];
+ ftmp[DIM*i+YY] = x[i][YY];
+ ftmp[DIM*i+ZZ] = x[i][ZZ];
+ }
+ fprec = *prec;
+ }
+ result = XTC_CHECK("x", xdr3dfcoord(xd, ftmp, natoms, &fprec));
+
+ /* Copy from temp. array if reading */
+ if (bRead)
+ {
+ for (i = 0; (i < *natoms); i++)
+ {
+ x[i][XX] = ftmp[DIM*i+XX];
+ x[i][YY] = ftmp[DIM*i+YY];
+ x[i][ZZ] = ftmp[DIM*i+ZZ];
+ }
+ *prec = fprec;
+ }
+ sfree(ftmp);
#else
- result=XTC_CHECK("x",xdr3dfcoord(xd,x[0],natoms,prec));
-#endif
-
- return result;
+ result = XTC_CHECK("x", xdr3dfcoord(xd, x[0], natoms, prec));
+#endif
+
+ return result;
}
int write_xtc(t_fileio *fio,
- int natoms,int step,real time,
- matrix box,rvec *x,real prec)
+ int natoms, int step, real time,
+ matrix box, rvec *x, real prec)
{
- int magic_number = XTC_MAGIC;
- XDR *xd;
- gmx_bool bDum;
- int bOK;
-
- xd = gmx_fio_getxdr(fio);
- /* write magic number and xtc identidier */
- if (xtc_header(xd,&magic_number,&natoms,&step,&time,FALSE,&bDum) == 0)
- {
- return 0;
- }
-
- /* write data */
- bOK = xtc_coord(xd,&natoms,box,x,&prec,FALSE); /* bOK will be 1 if writing went well */
-
- if(bOK)
- {
- if(gmx_fio_flush(fio) !=0)
- {
- bOK = 0;
- }
- }
- return bOK; /* 0 if bad, 1 if writing went well */
+ int magic_number = XTC_MAGIC;
+ XDR *xd;
+ gmx_bool bDum;
+ int bOK;
+
+ xd = gmx_fio_getxdr(fio);
+ /* write magic number and xtc identidier */
+ if (xtc_header(xd, &magic_number, &natoms, &step, &time, FALSE, &bDum) == 0)
+ {
+ return 0;
+ }
+
+ /* write data */
+ bOK = xtc_coord(xd, &natoms, box, x, &prec, FALSE); /* bOK will be 1 if writing went well */
+
+ if (bOK)
+ {
+ if (gmx_fio_flush(fio) != 0)
+ {
+ bOK = 0;
+ }
+ }
+ return bOK; /* 0 if bad, 1 if writing went well */
}
-int read_first_xtc(t_fileio *fio,int *natoms,int *step,real *time,
- matrix box,rvec **x,real *prec,gmx_bool *bOK)
+int read_first_xtc(t_fileio *fio, int *natoms, int *step, real *time,
+ matrix box, rvec **x, real *prec, gmx_bool *bOK)
{
- int magic;
- XDR *xd;
-
- *bOK=TRUE;
- xd = gmx_fio_getxdr(fio);
-
- /* read header and malloc x */
- if ( !xtc_header(xd,&magic,natoms,step,time,TRUE,bOK))
- return 0;
-
- /* Check magic number */
- check_xtc_magic(magic);
-
- snew(*x,*natoms);
-
- *bOK=xtc_coord(xd,natoms,box,*x,prec,TRUE);
-
- return *bOK;
+ int magic;
+ XDR *xd;
+
+ *bOK = TRUE;
+ xd = gmx_fio_getxdr(fio);
+
+ /* read header and malloc x */
+ if (!xtc_header(xd, &magic, natoms, step, time, TRUE, bOK))
+ {
+ return 0;
+ }
+
+ /* Check magic number */
+ check_xtc_magic(magic);
+
+ snew(*x, *natoms);
+
+ *bOK = xtc_coord(xd, natoms, box, *x, prec, TRUE);
+
+ return *bOK;
}
int read_next_xtc(t_fileio* fio,
- int natoms,int *step,real *time,
- matrix box,rvec *x,real *prec,gmx_bool *bOK)
+ int natoms, int *step, real *time,
+ matrix box, rvec *x, real *prec, gmx_bool *bOK)
{
- int magic;
- int n;
- XDR *xd;
+ int magic;
+ int n;
+ XDR *xd;
- *bOK=TRUE;
- xd = gmx_fio_getxdr(fio);
-
- /* read header */
- if (!xtc_header(xd,&magic,&n,step,time,TRUE,bOK))
- return 0;
+ *bOK = TRUE;
+ xd = gmx_fio_getxdr(fio);
- /* Check magic number */
- check_xtc_magic(magic);
+ /* read header */
+ if (!xtc_header(xd, &magic, &n, step, time, TRUE, bOK))
+ {
+ return 0;
+ }
- if (n > natoms) {
- gmx_fatal(FARGS, "Frame contains more atoms (%d) than expected (%d)",
- n, natoms);
- }
+ /* Check magic number */
+ check_xtc_magic(magic);
- *bOK=xtc_coord(xd,&natoms,box,x,prec,TRUE);
-
- return *bOK;
-}
+ if (n > natoms)
+ {
+ gmx_fatal(FARGS, "Frame contains more atoms (%d) than expected (%d)",
+ n, natoms);
+ }
+ *bOK = xtc_coord(xd, &natoms, box, x, prec, TRUE);
+ return *bOK;
+}
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