/*
- *
+ *
* 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
*/
#include "trnio.h"
#include "gmxfio.h"
-#define BUFSIZE 128
+#define BUFSIZE 128
#define GROMACS_MAGIC 1993
static int nFloatSize(t_trnheader *sh)
{
- int nflsize=0;
-
- if (sh->box_size)
- nflsize = sh->box_size/(DIM*DIM);
- else if (sh->x_size)
- nflsize = sh->x_size/(sh->natoms*DIM);
- else if (sh->v_size)
- nflsize = sh->v_size/(sh->natoms*DIM);
- else if (sh->f_size)
- nflsize = sh->f_size/(sh->natoms*DIM);
- else
- gmx_file("Can not determine precision of trn file");
-
- if (((nflsize != sizeof(float)) && (nflsize != sizeof(double))))
- gmx_fatal(FARGS,"Float size %d. Maybe different CPU?",nflsize);
-
- return nflsize;
+ int nflsize = 0;
+
+ if (sh->box_size)
+ {
+ nflsize = sh->box_size/(DIM*DIM);
+ }
+ else if (sh->x_size)
+ {
+ nflsize = sh->x_size/(sh->natoms*DIM);
+ }
+ else if (sh->v_size)
+ {
+ nflsize = sh->v_size/(sh->natoms*DIM);
+ }
+ else if (sh->f_size)
+ {
+ nflsize = sh->f_size/(sh->natoms*DIM);
+ }
+ else
+ {
+ gmx_file("Can not determine precision of trn file");
+ }
+
+ if (((nflsize != sizeof(float)) && (nflsize != sizeof(double))))
+ {
+ gmx_fatal(FARGS, "Float size %d. Maybe different CPU?", nflsize);
+ }
+
+ return nflsize;
}
-static gmx_bool do_trnheader(t_fileio *fio,gmx_bool bRead,t_trnheader *sh, gmx_bool *bOK)
+static gmx_bool do_trnheader(t_fileio *fio, gmx_bool bRead, t_trnheader *sh, gmx_bool *bOK)
{
- int magic=GROMACS_MAGIC;
- static gmx_bool bFirst=TRUE;
- char buf[256];
-
- *bOK=TRUE;
-
- gmx_fio_checktype(fio);
-
- if (!gmx_fio_do_int(fio,magic) || magic!=GROMACS_MAGIC)
- return FALSE;
-
- if (bRead) {
- *bOK = *bOK && gmx_fio_do_string(fio,buf);
- if (bFirst)
- fprintf(stderr,"trn version: %s ",buf);
- }
- else {
- sprintf(buf,"GMX_trn_file");
- *bOK = *bOK && gmx_fio_do_string(fio,buf);
- }
- *bOK = *bOK && gmx_fio_do_int(fio,sh->ir_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->e_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->box_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->vir_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->pres_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->top_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->sym_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->x_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->v_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->f_size);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->natoms);
-
- if (!*bOK) return *bOK;
- sh->bDouble = (nFloatSize(sh) == sizeof(double));
- gmx_fio_setprecision(fio,sh->bDouble);
-
- if (bRead && bFirst) {
- fprintf(stderr,"(%s precision)\n",sh->bDouble ? "double" : "single");
- bFirst = FALSE;
- }
-
- *bOK = *bOK && gmx_fio_do_int(fio,sh->step);
- *bOK = *bOK && gmx_fio_do_int(fio,sh->nre);
- *bOK = *bOK && gmx_fio_do_real(fio,sh->t);
- *bOK = *bOK && gmx_fio_do_real(fio,sh->lambda);
-
- return *bOK;
+ int magic = GROMACS_MAGIC;
+ static gmx_bool bFirst = TRUE;
+ char buf[256];
+
+ *bOK = TRUE;
+
+ gmx_fio_checktype(fio);
+
+ if (!gmx_fio_do_int(fio, magic) || magic != GROMACS_MAGIC)
+ {
+ return FALSE;
+ }
+
+ if (bRead)
+ {
+ *bOK = *bOK && gmx_fio_do_string(fio, buf);
+ if (bFirst)
+ {
+ fprintf(stderr, "trn version: %s ", buf);
+ }
+ }
+ else
+ {
+ sprintf(buf, "GMX_trn_file");
+ *bOK = *bOK && gmx_fio_do_string(fio, buf);
+ }
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->ir_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->e_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->box_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->vir_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->pres_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->top_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->sym_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->x_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->v_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->f_size);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->natoms);
+
+ if (!*bOK)
+ {
+ return *bOK;
+ }
+ sh->bDouble = (nFloatSize(sh) == sizeof(double));
+ gmx_fio_setprecision(fio, sh->bDouble);
+
+ if (bRead && bFirst)
+ {
+ fprintf(stderr, "(%s precision)\n", sh->bDouble ? "double" : "single");
+ bFirst = FALSE;
+ }
+
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->step);
+ *bOK = *bOK && gmx_fio_do_int(fio, sh->nre);
+ *bOK = *bOK && gmx_fio_do_real(fio, sh->t);
+ *bOK = *bOK && gmx_fio_do_real(fio, sh->lambda);
+
+ return *bOK;
}
-void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh)
+void pr_trnheader(FILE *fp, int indent, char *title, t_trnheader *sh)
{
- if (sh) {
- indent=pr_title(fp,indent,title);
- (void) pr_indent(fp,indent);
- (void) fprintf(fp,"box_size = %d\n",sh->box_size);
- (void) pr_indent(fp,indent);
- (void) fprintf(fp,"x_size = %d\n",sh->x_size);
- (void) pr_indent(fp,indent);
- (void) fprintf(fp,"v_size = %d\n",sh->v_size);
- (void) pr_indent(fp,indent);
- (void) fprintf(fp,"f_size = %d\n",sh->f_size);
-
- (void) pr_indent(fp,indent);
- (void) fprintf(fp,"natoms = %d\n",sh->natoms);
- (void) pr_indent(fp,indent);
- (void) fprintf(fp,"step = %d\n",sh->step);
- (void) pr_indent(fp,indent);
- (void) fprintf(fp,"t = %e\n",sh->t);
- (void) pr_indent(fp,indent);
- (void) fprintf(fp,"lambda = %e\n",sh->lambda);
- }
+ if (sh)
+ {
+ indent = pr_title(fp, indent, title);
+ (void) pr_indent(fp, indent);
+ (void) fprintf(fp, "box_size = %d\n", sh->box_size);
+ (void) pr_indent(fp, indent);
+ (void) fprintf(fp, "x_size = %d\n", sh->x_size);
+ (void) pr_indent(fp, indent);
+ (void) fprintf(fp, "v_size = %d\n", sh->v_size);
+ (void) pr_indent(fp, indent);
+ (void) fprintf(fp, "f_size = %d\n", sh->f_size);
+
+ (void) pr_indent(fp, indent);
+ (void) fprintf(fp, "natoms = %d\n", sh->natoms);
+ (void) pr_indent(fp, indent);
+ (void) fprintf(fp, "step = %d\n", sh->step);
+ (void) pr_indent(fp, indent);
+ (void) fprintf(fp, "t = %e\n", sh->t);
+ (void) pr_indent(fp, indent);
+ (void) fprintf(fp, "lambda = %e\n", sh->lambda);
+ }
}
-static gmx_bool do_htrn(t_fileio *fio,gmx_bool bRead,t_trnheader *sh,
- rvec *box,rvec *x,rvec *v,rvec *f)
+static gmx_bool do_htrn(t_fileio *fio, gmx_bool bRead, t_trnheader *sh,
+ rvec *box, rvec *x, rvec *v, rvec *f)
{
- matrix pv;
- gmx_bool bOK;
-
- bOK = TRUE;
- if (sh->box_size != 0) bOK = bOK && gmx_fio_ndo_rvec(fio,box,DIM);
- if (sh->vir_size != 0) bOK = bOK && gmx_fio_ndo_rvec(fio,pv,DIM);
- if (sh->pres_size!= 0) bOK = bOK && gmx_fio_ndo_rvec(fio,pv,DIM);
- if (sh->x_size != 0) bOK = bOK && gmx_fio_ndo_rvec(fio,x,sh->natoms);
- if (sh->v_size != 0) bOK = bOK && gmx_fio_ndo_rvec(fio,v,sh->natoms);
- if (sh->f_size != 0) bOK = bOK && gmx_fio_ndo_rvec(fio,f,sh->natoms);
-
- return bOK;
+ matrix pv;
+ gmx_bool bOK;
+
+ bOK = TRUE;
+ if (sh->box_size != 0)
+ {
+ bOK = bOK && gmx_fio_ndo_rvec(fio, box, DIM);
+ }
+ if (sh->vir_size != 0)
+ {
+ bOK = bOK && gmx_fio_ndo_rvec(fio, pv, DIM);
+ }
+ if (sh->pres_size != 0)
+ {
+ bOK = bOK && gmx_fio_ndo_rvec(fio, pv, DIM);
+ }
+ if (sh->x_size != 0)
+ {
+ bOK = bOK && gmx_fio_ndo_rvec(fio, x, sh->natoms);
+ }
+ if (sh->v_size != 0)
+ {
+ bOK = bOK && gmx_fio_ndo_rvec(fio, v, sh->natoms);
+ }
+ if (sh->f_size != 0)
+ {
+ bOK = bOK && gmx_fio_ndo_rvec(fio, f, sh->natoms);
+ }
+
+ return bOK;
}
-static gmx_bool do_trn(t_fileio *fio,gmx_bool bRead,int *step,real *t,real *lambda,
- rvec *box,int *natoms,rvec *x,rvec *v,rvec *f)
+static gmx_bool do_trn(t_fileio *fio, gmx_bool bRead, int *step, real *t, real *lambda,
+ rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
{
- t_trnheader *sh;
- gmx_bool bOK;
-
- snew(sh,1);
- if (!bRead) {
- sh->box_size=(box)?sizeof(matrix):0;
- sh->x_size=((x)?(*natoms*sizeof(x[0])):0);
- sh->v_size=((v)?(*natoms*sizeof(v[0])):0);
- sh->f_size=((f)?(*natoms*sizeof(f[0])):0);
- sh->natoms = *natoms;
- sh->step = *step;
- sh->nre = 0;
- sh->t = *t;
- sh->lambda = *lambda;
- }
- if (!do_trnheader(fio,bRead,sh,&bOK))
- return FALSE;
- if (bRead) {
- *natoms = sh->natoms;
- *step = sh->step;
- *t = sh->t;
- *lambda = sh->lambda;
- if (sh->ir_size)
- gmx_file("inputrec in trn file");
- if (sh->e_size)
- gmx_file("energies in trn file");
- if (sh->top_size)
- gmx_file("topology in trn file");
- if (sh->sym_size)
- gmx_file("symbol table in trn file");
- }
- bOK = do_htrn(fio,bRead,sh,box,x,v,f);
-
- sfree(sh);
-
- return bOK;
+ t_trnheader *sh;
+ gmx_bool bOK;
+
+ snew(sh, 1);
+ if (!bRead)
+ {
+ sh->box_size = (box) ? sizeof(matrix) : 0;
+ sh->x_size = ((x) ? (*natoms*sizeof(x[0])) : 0);
+ sh->v_size = ((v) ? (*natoms*sizeof(v[0])) : 0);
+ sh->f_size = ((f) ? (*natoms*sizeof(f[0])) : 0);
+ sh->natoms = *natoms;
+ sh->step = *step;
+ sh->nre = 0;
+ sh->t = *t;
+ sh->lambda = *lambda;
+ }
+ if (!do_trnheader(fio, bRead, sh, &bOK))
+ {
+ return FALSE;
+ }
+ if (bRead)
+ {
+ *natoms = sh->natoms;
+ *step = sh->step;
+ *t = sh->t;
+ *lambda = sh->lambda;
+ if (sh->ir_size)
+ {
+ gmx_file("inputrec in trn file");
+ }
+ if (sh->e_size)
+ {
+ gmx_file("energies in trn file");
+ }
+ if (sh->top_size)
+ {
+ gmx_file("topology in trn file");
+ }
+ if (sh->sym_size)
+ {
+ gmx_file("symbol table in trn file");
+ }
+ }
+ bOK = do_htrn(fio, bRead, sh, box, x, v, f);
+
+ sfree(sh);
+
+ return bOK;
}
/************************************************************
* The following routines are the exported ones
*
************************************************************/
-
-void read_trnheader(const char *fn,t_trnheader *trn)
+
+void read_trnheader(const char *fn, t_trnheader *trn)
{
- t_fileio *fio;
- gmx_bool bOK;
-
- fio = open_trn(fn,"r");
- if (!do_trnheader(fio,TRUE,trn,&bOK))
- gmx_fatal(FARGS,"Empty file %s",fn);
- close_trn(fio);
+ t_fileio *fio;
+ gmx_bool bOK;
+
+ fio = open_trn(fn, "r");
+ if (!do_trnheader(fio, TRUE, trn, &bOK))
+ {
+ gmx_fatal(FARGS, "Empty file %s", fn);
+ }
+ close_trn(fio);
}
-gmx_bool fread_trnheader(t_fileio *fio,t_trnheader *trn, gmx_bool *bOK)
+gmx_bool fread_trnheader(t_fileio *fio, t_trnheader *trn, gmx_bool *bOK)
{
- return do_trnheader(fio,TRUE,trn,bOK);
+ return do_trnheader(fio, TRUE, trn, bOK);
}
-void write_trn(const char *fn,int step,real t,real lambda,
- rvec *box,int natoms,rvec *x,rvec *v,rvec *f)
+void write_trn(const char *fn, int step, real t, real lambda,
+ rvec *box, int natoms, rvec *x, rvec *v, rvec *f)
{
- t_fileio *fio;
-
- fio = open_trn(fn,"w");
- do_trn(fio,FALSE,&step,&t,&lambda,box,&natoms,x,v,f);
- close_trn(fio);
+ t_fileio *fio;
+
+ fio = open_trn(fn, "w");
+ do_trn(fio, FALSE, &step, &t, &lambda, box, &natoms, x, v, f);
+ close_trn(fio);
}
-void read_trn(const char *fn,int *step,real *t,real *lambda,
- rvec *box,int *natoms,rvec *x,rvec *v,rvec *f)
+void read_trn(const char *fn, int *step, real *t, real *lambda,
+ rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
{
- t_fileio *fio;
-
- fio = open_trn(fn,"r");
- (void) do_trn(fio,TRUE,step,t,lambda,box,natoms,x,v,f);
- close_trn(fio);
+ t_fileio *fio;
+
+ fio = open_trn(fn, "r");
+ (void) do_trn(fio, TRUE, step, t, lambda, box, natoms, x, v, f);
+ close_trn(fio);
}
-void fwrite_trn(t_fileio *fio,int step,real t,real lambda,
- rvec *box,int natoms,rvec *x,rvec *v,rvec *f)
+void fwrite_trn(t_fileio *fio, int step, real t, real lambda,
+ rvec *box, int natoms, rvec *x, rvec *v, rvec *f)
{
- if( do_trn(fio,FALSE,&step,&t,&lambda,box,&natoms,x,v,f) == FALSE)
- {
- gmx_file("Cannot write trajectory frame; maybe you are out of disk space?");
- }
+ if (do_trn(fio, FALSE, &step, &t, &lambda, box, &natoms, x, v, f) == FALSE)
+ {
+ gmx_file("Cannot write trajectory frame; maybe you are out of disk space?");
+ }
}
-gmx_bool fread_trn(t_fileio *fio,int *step,real *t,real *lambda,
- rvec *box,int *natoms,rvec *x,rvec *v,rvec *f)
+gmx_bool fread_trn(t_fileio *fio, int *step, real *t, real *lambda,
+ rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
{
- return do_trn(fio,TRUE,step,t,lambda,box,natoms,x,v,f);
+ return do_trn(fio, TRUE, step, t, lambda, box, natoms, x, v, f);
}
-gmx_bool fread_htrn(t_fileio *fio,t_trnheader *trn,rvec *box,rvec *x,rvec *v,
- rvec *f)
+gmx_bool fread_htrn(t_fileio *fio, t_trnheader *trn, rvec *box, rvec *x, rvec *v,
+ rvec *f)
{
- return do_htrn(fio,TRUE,trn,box,x,v,f);
+ return do_htrn(fio, TRUE, trn, box, x, v, f);
}
-t_fileio *open_trn(const char *fn,const char *mode)
+t_fileio *open_trn(const char *fn, const char *mode)
{
- return gmx_fio_open(fn,mode);
+ return gmx_fio_open(fn, mode);
}
void close_trn(t_fileio *fio)
{
- gmx_fio_close(fio);
+ gmx_fio_close(fio);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff