/*
- *
+ *
* 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.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
-
+
* This program is free software; you can redistribute it and/or
* 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:
* Green Red Orange Magenta Azure Cyan Skyblue
*/
* 3. Integer to denote precision. 1 if double, 0 if single precision.
* 4. Two integers specifying number of rows and columns.
* 5. Integer to denote storage type:
-* GMX_MTXIO_FULL_MATRIX or GMX_MTXIO_SPARSE_MATRIX
+ * GMX_MTXIO_FULL_MATRIX or GMX_MTXIO_SPARSE_MATRIX
*
* 6. Matrix data.
* a) In case of full matrix, this is nrow*ncol floating-point values.
real * full_matrix,
gmx_sparsematrix_t * sparse_matrix)
{
- t_fileio *fio;
- XDR * xd;
- int i,j,prec;
- gmx_bool bDum = TRUE;
+ t_fileio *fio;
+ XDR * xd;
+ int i, j, prec;
+ gmx_bool bDum = TRUE;
gmx_bool bRead = FALSE;
- size_t sz;
-
- if(full_matrix!=NULL && sparse_matrix!=NULL)
+ size_t sz;
+
+ if (full_matrix != NULL && sparse_matrix != NULL)
{
- gmx_fatal(FARGS,"Both full AND sparse matrix specified to gmx_mtxio_write().\n");
+ gmx_fatal(FARGS, "Both full AND sparse matrix specified to gmx_mtxio_write().\n");
}
-
- fio = gmx_fio_open(filename,"w");
+
+ fio = gmx_fio_open(filename, "w");
gmx_fio_checktype(fio);
xd = gmx_fio_getxdr(fio);
-
+
/* Write magic number */
i = GMX_MTXIO_MAGIC_NUMBER;
gmx_fio_do_int(fio, i);
-
+
/* Write generating Gromacs version */
gmx_fio_write_string(fio, GromacsVersion());
-
+
/* Write 1 for double, 0 for single precision */
- if(sizeof(real)==sizeof(double))
+ if (sizeof(real) == sizeof(double))
+ {
prec = 1;
+ }
else
+ {
prec = 0;
+ }
gmx_fio_do_int(fio, prec);
-
+
gmx_fio_do_int(fio, nrow);
gmx_fio_do_int(fio, ncol);
-
- if(full_matrix!=NULL)
+
+ if (full_matrix != NULL)
{
/* Full matrix storage format */
i = GMX_MTXIO_FULL_MATRIX;
gmx_fio_do_int(fio, i);
- sz = nrow*ncol;
- bDum=gmx_fio_ndo_real(fio, full_matrix,sz);
+ sz = nrow*ncol;
+ bDum = gmx_fio_ndo_real(fio, full_matrix, sz);
}
else
{
gmx_fio_do_gmx_bool(fio, sparse_matrix->compressed_symmetric);
gmx_fio_do_int(fio, sparse_matrix->nrow);
- if(sparse_matrix->nrow != nrow)
+ if (sparse_matrix->nrow != nrow)
{
- gmx_fatal(FARGS,"Internal inconsistency in sparse matrix.\n");
+ gmx_fatal(FARGS, "Internal inconsistency in sparse matrix.\n");
}
- bDum=gmx_fio_ndo_int(fio, sparse_matrix->ndata,sparse_matrix->nrow);
- for(i=0;i<sparse_matrix->nrow;i++)
+ bDum = gmx_fio_ndo_int(fio, sparse_matrix->ndata, sparse_matrix->nrow);
+ for (i = 0; i < sparse_matrix->nrow; i++)
{
- for(j=0;j<sparse_matrix->ndata[i];j++)
+ for (j = 0; j < sparse_matrix->ndata[i]; j++)
{
gmx_fio_do_int(fio, sparse_matrix->data[i][j].col);
gmx_fio_do_real(fio, sparse_matrix->data[i][j].value);
real ** full_matrix,
gmx_sparsematrix_t ** sparse_matrix)
{
- t_fileio *fio;
- XDR * xd;
- int i,j,prec;
- gmx_bool bDum = TRUE;
+ t_fileio *fio;
+ XDR * xd;
+ int i, j, prec;
+ gmx_bool bDum = TRUE;
gmx_bool bRead = TRUE;
- char gmxver[256];
- size_t sz;
-
- fio = gmx_fio_open(filename,"r");
+ char gmxver[256];
+ size_t sz;
+
+ fio = gmx_fio_open(filename, "r");
gmx_fio_checktype(fio);
xd = gmx_fio_getxdr(fio);
-
+
/* Read and check magic number */
i = GMX_MTXIO_MAGIC_NUMBER;
gmx_fio_do_int(fio, i);
- if(i!=GMX_MTXIO_MAGIC_NUMBER)
+ if (i != GMX_MTXIO_MAGIC_NUMBER)
{
gmx_fatal(FARGS,
"No matrix data found in file. Note that the Hessian matrix format changed\n"
"in Gromacs 3.3 to enable portable files and sparse matrix storage.\n");
}
-
+
/* Read generating Gromacs version */
gmx_fio_do_string(fio, gmxver);
-
+
/* Write 1 for double, 0 for single precision */
- if(sizeof(real)==sizeof(double))
+ if (sizeof(real) == sizeof(double))
+ {
prec = 1;
+ }
else
+ {
prec = 0;
+ }
gmx_fio_do_int(fio, prec);
- fprintf(stderr,"Reading %s precision matrix generated by Gromacs %s\n",
- (prec == 1) ? "double" : "single",gmxver);
-
+ fprintf(stderr, "Reading %s precision matrix generated by Gromacs %s\n",
+ (prec == 1) ? "double" : "single", gmxver);
+
gmx_fio_do_int(fio, i);
- *nrow=i;
+ *nrow = i;
gmx_fio_do_int(fio, i);
- *ncol=i;
+ *ncol = i;
gmx_fio_do_int(fio, i);
-
- if(i==GMX_MTXIO_FULL_MATRIX && NULL != full_matrix)
+
+ if (i == GMX_MTXIO_FULL_MATRIX && NULL != full_matrix)
{
- printf("Full matrix storage format, nrow=%d, ncols=%d\n",*nrow,*ncol);
+ printf("Full matrix storage format, nrow=%d, ncols=%d\n", *nrow, *ncol);
sz = (*nrow) * (*ncol);
- snew((*full_matrix),sz);
- bDum=gmx_fio_ndo_real(fio, (*full_matrix),sz);
+ snew((*full_matrix), sz);
+ bDum = gmx_fio_ndo_real(fio, (*full_matrix), sz);
}
else if (NULL != sparse_matrix)
{
/* Sparse storage */
- printf("Sparse matrix storage format, nrow=%d, ncols=%d\n",*nrow,*ncol);
+ printf("Sparse matrix storage format, nrow=%d, ncols=%d\n", *nrow, *ncol);
- snew((*sparse_matrix),1);
+ snew((*sparse_matrix), 1);
gmx_fio_do_gmx_bool(fio, (*sparse_matrix)->compressed_symmetric);
- gmx_fio_do_int(fio, (*sparse_matrix)->nrow);
- if((*sparse_matrix)->nrow != *nrow)
+ gmx_fio_do_int(fio, (*sparse_matrix)->nrow);
+ if ((*sparse_matrix)->nrow != *nrow)
{
- gmx_fatal(FARGS,"Internal inconsistency in sparse matrix.\n");
+ gmx_fatal(FARGS, "Internal inconsistency in sparse matrix.\n");
}
- snew((*sparse_matrix)->ndata,(*sparse_matrix)->nrow);
- snew((*sparse_matrix)->nalloc,(*sparse_matrix)->nrow);
- snew((*sparse_matrix)->data,(*sparse_matrix)->nrow);
- bDum=gmx_fio_ndo_int(fio, (*sparse_matrix)->ndata,
- (*sparse_matrix)->nrow);
+ snew((*sparse_matrix)->ndata, (*sparse_matrix)->nrow);
+ snew((*sparse_matrix)->nalloc, (*sparse_matrix)->nrow);
+ snew((*sparse_matrix)->data, (*sparse_matrix)->nrow);
+ bDum = gmx_fio_ndo_int(fio, (*sparse_matrix)->ndata,
+ (*sparse_matrix)->nrow);
- for(i=0;i<(*sparse_matrix)->nrow;i++)
+ for (i = 0; i < (*sparse_matrix)->nrow; i++)
{
(*sparse_matrix)->nalloc[i] = (*sparse_matrix)->ndata[i] + 10;
- snew(((*sparse_matrix)->data[i]),(*sparse_matrix)->nalloc[i]);
-
- for(j=0;j<(*sparse_matrix)->ndata[i];j++)
+ snew(((*sparse_matrix)->data[i]), (*sparse_matrix)->nalloc[i]);
+
+ for (j = 0; j < (*sparse_matrix)->ndata[i]; j++)
{
gmx_fio_do_int(fio, (*sparse_matrix)->data[i][j].col);
gmx_fio_do_real(fio, (*sparse_matrix)->data[i][j].value);
}
gmx_fio_close(fio);
}
-
-
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff