static int xtc_coord(XDRFILE *xd,int *natoms,matrix box,rvec *x,float *prec,
cbool bRead)
{
int result;
/* box */
result = xdrfile_read_float(box[0],DIM*DIM,xd);
if (DIM*DIM != result)
return exdrFLOAT;
else
{
if (bRead)
{
result = xdrfile_decompress_coord_float(x[0],natoms,prec,xd);
if (result != *natoms)
return exdr3DX;
}
else
{
result = xdrfile_compress_coord_float(x[0],*natoms,*prec,xd);
if (result != *natoms)
return exdr3DX;
}
}
return exdrOK;
}
static int do_htrn(XDRFILE *xd,mybool bRead,t_trnheader *sh,
matrix box,rvec *x,rvec *v,rvec *f)
{
double pvd[DIM*DIM];
double *dx=NULL;
float pvf[DIM*DIM];
float *fx=NULL;
int i,j;
if (sh->bDouble)
{
if (sh->box_size != 0)
{
if (!bRead)
{
for(i=0; (i<DIM); i++)
for(j=0; (j<DIM); j++)
if (NULL != box)
{
pvd[i*DIM+j] = box[i][j];
}
}
if (xdrfile_read_double(pvd,DIM*DIM,xd) == DIM*DIM)
{
for(i=0; (i<DIM); i++)
for(j=0; (j<DIM); j++)
if (NULL != box)
{
box[i][j] = pvd[i*DIM+j];
}
}
else
return exdrDOUBLE;
}
if (sh->vir_size != 0)
{
if (xdrfile_read_double(pvd,DIM*DIM,xd) != DIM*DIM)
return exdrDOUBLE;
}
if (sh->pres_size!= 0)
{
if (xdrfile_read_double(pvd,DIM*DIM,xd) != DIM*DIM)
return exdrDOUBLE;
}
if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0)) {
dx = calloc(sh->natoms*DIM,sizeof(dx[0]));
if (NULL == dx)
return exdrNOMEM;
}
if (sh->x_size != 0)
{
if (!bRead)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != x)
{
dx[i*DIM+j] = x[i][j];
}
}
if (xdrfile_read_double(dx,sh->natoms*DIM,xd) == sh->natoms*DIM)
{
if (bRead)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != x)
{
x[i][j] = dx[i*DIM+j];
}
}
}
else
return exdrDOUBLE;
}
if (sh->v_size != 0)
{
if (!bRead)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != x)
{
dx[i*DIM+j] = v[i][j];
}
}
if (xdrfile_read_double(dx,sh->natoms*DIM,xd) == sh->natoms*DIM)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != v)
{
v[i][j] = dx[i*DIM+j];
}
}
else
return exdrDOUBLE;
}
if (sh->f_size != 0)
{
if (!bRead)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != x)
{
dx[i*DIM+j] = f[i][j];
}
}
if (xdrfile_read_double(dx,sh->natoms*DIM,xd) == sh->natoms*DIM)
{
for(i=0; (i<sh->natoms); i++)
{
for(j=0; (j<DIM); j++)
{
if (NULL != f)
{
f[i][j] = dx[i*DIM+j];
}
}
}
}
else
return exdrDOUBLE;
}
if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0)) {
free(dx);
}
}
else
/* Float */
{
if (sh->box_size != 0)
{
if (!bRead)
{
for(i=0; (i<DIM); i++)
for(j=0; (j<DIM); j++)
if (NULL != box)
{
pvf[i*DIM+j] = box[i][j];
}
}
if (xdrfile_read_float(pvf,DIM*DIM,xd) == DIM*DIM)
{
for(i=0; (i<DIM); i++)
{
for(j=0; (j<DIM); j++)
{
if (NULL != box)
{
box[i][j] = pvf[i*DIM+j];
}
}
}
}
else
return exdrFLOAT;
}
if (sh->vir_size != 0)
{
if (xdrfile_read_float(pvf,DIM*DIM,xd) != DIM*DIM)
return exdrFLOAT;
}
if (sh->pres_size!= 0)
{
if (xdrfile_read_float(pvf,DIM*DIM,xd) != DIM*DIM)
return exdrFLOAT;
}
if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0)) {
fx = calloc(sh->natoms*DIM,sizeof(fx[0]));
if (NULL == fx)
return exdrNOMEM;
}
if (sh->x_size != 0)
{
if (!bRead)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != x)
{
fx[i*DIM+j] = x[i][j];
}
}
if (xdrfile_read_float(fx,sh->natoms*DIM,xd) == sh->natoms*DIM)
{
if (bRead)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != x)
x[i][j] = fx[i*DIM+j];
}
}
else
return exdrFLOAT;
}
if (sh->v_size != 0)
{
if (!bRead)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != x)
{
fx[i*DIM+j] = v[i][j];
}
}
if (xdrfile_read_float(fx,sh->natoms*DIM,xd) == sh->natoms*DIM)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != v)
v[i][j] = fx[i*DIM+j];
}
else
return exdrFLOAT;
}
if (sh->f_size != 0)
{
if (!bRead)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != x)
{
fx[i*DIM+j] = f[i][j];
}
}
if (xdrfile_read_float(fx,sh->natoms*DIM,xd) == sh->natoms*DIM)
{
for(i=0; (i<sh->natoms); i++)
for(j=0; (j<DIM); j++)
if (NULL != f)
f[i][j] = fx[i*DIM+j];
}
else
return exdrFLOAT;
}
if ((sh->x_size != 0) || (sh->v_size != 0) || (sh->f_size != 0)) {
free(fx);
}
}
return exdrOK;
}
static int do_trnheader(XDRFILE *xd,mybool bRead,t_trnheader *sh)
{
int magic=GROMACS_MAGIC;
int nflsz,slen,result;
char *version = "GMX_trn_file";
char buf[BUFSIZE];
if (xdrfile_read_int(&magic,1,xd) != 1)
return exdrINT;
if (bRead)
{
if (xdrfile_read_int(&slen,1,xd) != 1)
return exdrINT;
if (slen != strlen(version)+1)
return exdrSTRING;
if (xdrfile_read_string(buf,BUFSIZE,xd) <= 0)
return exdrSTRING;
}
else
{
slen = strlen(version)+1;
if (xdrfile_read_int(&slen,1,xd) != 1)
return exdrINT;
if (xdrfile_write_string(version,xd) != (strlen(version)+1) )
return exdrSTRING;
}
if (xdrfile_read_int(&sh->ir_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->e_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->box_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->vir_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->pres_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->top_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->sym_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->x_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->v_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->f_size,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->natoms,1,xd) != 1)
return exdrINT;
if ((result = nFloatSize(sh,&nflsz)) != exdrOK)
return result;
sh->bDouble = (nflsz == sizeof(double));
if (xdrfile_read_int(&sh->step,1,xd) != 1)
return exdrINT;
if (xdrfile_read_int(&sh->nre,1,xd) != 1)
return exdrINT;
if (sh->bDouble)
{
if (xdrfile_read_double(&sh->td,1,xd) != 1)
return exdrDOUBLE;
sh->tf = sh->td;
if (xdrfile_read_double(&sh->lambdad,1,xd) != 1)
return exdrDOUBLE;
sh->lambdaf = sh->lambdad;
}
else
{
if (xdrfile_read_float(&sh->tf,1,xd) != 1)
return exdrFLOAT;
sh->td = sh->tf;
if (xdrfile_read_float(&sh->lambdaf,1,xd) != 1)
return exdrFLOAT;
sh->lambdad = sh->lambdaf;
}
return exdrOK;
}
static void test_basic()
{
float test_ii; // 7 significant digits
double test_jj; // 16 significant digits
#define EPSILON_1 1e-7
#define EPSILON_2 1e-4
printf("Testing basic xdrfile library:");
for (test_ii = 1.0e1; test_ii < 1.0e2; (test_ii = test_ii + pow(M_PI, 0.00011)))
{
#define BUFLEN 37
XDRFILE *xfp;
int i, j, k, len, ncoord = BUFLEN/3;
char ptr[BUFLEN], *buf = "abcdefghijklmnopqrstuvwxyz";
char *testfn = "test.xdr";
unsigned char uptr[BUFLEN];
short sptr[BUFLEN], sptr2[BUFLEN];
unsigned short usptr[BUFLEN], usptr2[BUFLEN];
int iptr[BUFLEN], iptr2[BUFLEN];
unsigned int uiptr[BUFLEN], uiptr2[BUFLEN];
float fptr[BUFLEN], fptr2[BUFLEN];
double dptr[BUFLEN], dptr2[BUFLEN];
char optr[BUFLEN], optr2[BUFLEN];
#define NPREC 1
float fprec[] = {234.45};
double dprec[] = {234.45};
/* Can not write a string that's on the stack since all data is
treated as variables.
*/
len = strlen(buf) + 1;
if (len >= BUFLEN)
die("Increase BUFLEN");
strcpy(ptr, buf);
strcpy((char *) uptr, buf);
/* Initiate float arrays */
for (i = 0; (i < BUFLEN); i++)
{
fptr[i] = cos(i * 13.0 / M_PI);
dptr[i] = sin(i * 13.0 / M_PI);
}
/* Initiate opaque array */
memcpy(optr, dptr, BUFLEN);
/*************************************/
/* WRITING BIT */
/*************************************/
if ((xfp = xdrfile_open("test.xdr", "w")) == NULL)
die("Can not open file for writing");
if (xdrfile_write_char(ptr, len, xfp) != len)
die("Writing char string");
if (xdrfile_write_uchar(uptr, len, xfp) != len)
die("Writing uchar string");
if (xdrfile_write_short(sptr, BUFLEN,xfp) != BUFLEN)
die("Writing short array");
if (xdrfile_write_ushort(usptr, BUFLEN,xfp) != BUFLEN)
die("Writing ushort array");
if (xdrfile_write_int(iptr, BUFLEN,xfp) != BUFLEN)
die("Writing int array");
if (xdrfile_write_uint(uiptr, BUFLEN,xfp) != BUFLEN)
die("Writing uint array");
if (xdrfile_write_float(fptr, BUFLEN,xfp) != BUFLEN)
die("Writing float array");
if (xdrfile_write_double(dptr, BUFLEN,xfp) != BUFLEN)
die("Writing double array");
if (xdrfile_write_string(buf, xfp) != len)
die("Writing string");
if (xdrfile_write_opaque(optr, BUFLEN,xfp) != BUFLEN)
die("Writing opaque");
for (k = 0; (k < NPREC); k++) {
if (xdrfile_compress_coord_float(fptr, ncoord, fprec[k], xfp)
!= ncoord)
die("Writing compress_coord_float");
if (xdrfile_compress_coord_double(dptr, ncoord, dprec[k], xfp)
!= ncoord)
die("Writing compress_coord_double");
}
if (xdrfile_close(xfp) != 0)
die("Can not close xdr file");
/*************************************/
/* READING BIT */
/*************************************/
if ((xfp = xdrfile_open(testfn, "r")) == NULL)
die("Can not open file for reading");
if ((xdrfile_read_char(ptr, len, xfp)) != len)
die("Not the right number of chars read from string");
if (strcmp(ptr, buf) != 0)
printf("did not read the expected chars");
if (xdrfile_read_uchar(uptr, len, xfp) != len)
die("Not the right number of uchars read from string");
if (strcmp((char *) uptr, buf) != 0)
printf("did not read the expected uchars");
if (xdrfile_read_short(sptr2, BUFLEN,xfp) != BUFLEN)
die("Reading short array");
for (i = 0; (i < BUFLEN); i++)
if (sptr2[i] != sptr[i]) {
fprintf(stderr, "i: %5d, wrote: %10d, read: %10d\n", i, sptr[i],
sptr2[i]);
die("Comparing short array");
}
if (xdrfile_read_ushort(usptr2, BUFLEN,xfp) != BUFLEN)
die("Reading ushort array");
for (i = 0; (i < BUFLEN); i++)
if (usptr2[i] != usptr[i]) {
fprintf(stderr, "i: %5d, wrote: %10d, read: %10d\n", i, usptr[i],
usptr2[i]);
die("Comparing ushort array");
}
if (xdrfile_read_int(iptr2, BUFLEN,xfp) != BUFLEN)
die("Reading int array");
for (i = 0; (i < BUFLEN); i++)
if (iptr2[i] != iptr[i]) {
fprintf(stderr, "i: %5d, wrote: %10d, read: %10d\n", i, iptr[i],
iptr2[i]);
die("Comparing int array");
}
if (xdrfile_read_uint(uiptr2, BUFLEN,xfp) != BUFLEN)
die("Reading uint array");
for (i = 0; (i < BUFLEN); i++)
if (uiptr2[i] != uiptr[i]) {
fprintf(stderr, "i: %5d, wrote: %10d, read: %10d\n", i, uiptr[i],
uiptr2[i]);
die("Comparing uint array");
}
if (xdrfile_read_float(fptr2, BUFLEN,xfp) != BUFLEN)
die("Reading float array");
for (i = 0; (i < BUFLEN); i++)
if (fptr2[i] != fptr[i]) {
fprintf(stderr, "i: %5d, wrote: %12g, read: %12g\n", i, fptr[i],
fptr2[i]);
die("Comparing float array");
}
if (xdrfile_read_double(dptr2, BUFLEN,xfp) != BUFLEN)
die("Reading double array");
for (i = 0; (i < BUFLEN); i++)
if (dptr2[i] != dptr[i]) {
fprintf(stderr, "i: %5d, wrote: %12g, read: %12g\n", i, dptr[i],
dptr2[i]);
die("Comparing double array");
}
if (xdrfile_read_string(ptr, BUFLEN,xfp) != len)
die("Reading string");
if (strcmp(ptr, buf) != 0)
die("Comparing strings");
if (xdrfile_read_opaque(optr2, BUFLEN,xfp) != BUFLEN)
die("Reading opaque array");
for (i = 0; (i < BUFLEN); i++)
if (optr2[i] != optr[i]) {
fprintf(stderr, "i: %5d, wrote: %2d, read: %2d\n", i, optr[i],
optr2[i]);
die("Comparing opaque array");
}
for (k = 0; (k < NPREC); k++) {
float ff, fx;
double dd, dx;
int nc = ncoord;
if (xdrfile_decompress_coord_float(fptr2, &nc, &ff, xfp) != ncoord)
die("Reading compress_coord_float");
if (fabs(ff - fprec[k]) > EPSILON_1)
{
printf("Found precision %f, expected %f\n", ff, fprec[k]);
die("Float precision");
}
if (ff <= 0)
ff = 1000;
for (i = 0; (i < ncoord); i++)
for (j = 0; (j < 3); j++) {
fx = rint(fptr[3 * i + j] * ff) / ff;
if (fabs(fx - fptr2[3 * i + j]) > EPSILON_1) {
printf( "prec: %10g, i: %3d, j: %d, fx: %10g, fptr2: %12g, fptr: %12g\n",
ff, i, j, fx, fptr2[3 * i + j], fptr[3 * i + j]);
die("Reading decompressed float coordinates");
}
}
if (xdrfile_decompress_coord_double(dptr2, &nc, &dd, xfp) != ncoord)
die("Reading compress_coord_double");
if (fabs(dd - dprec[k]) > EPSILON_2)
die("Double precision");
for (i = 0; (i < ncoord); i++)
for (j = 0; (j < 3); j++) {
dx = rint(dptr[3 * i + j] * dd) / dd;
if (fabs(dx - dptr2[3 * i + j]) > EPSILON_2) {
printf( "prec: %10g, i: %3d, j: %d, dx: %10g, dptr2: %12g, dptr: %12g\n",
dd, i, j, dx, dptr2[3 * i + j], dptr[3 * i + j]);
die("Reading decompressed double coordinates");
}
}
}
if (xdrfile_close(xfp) != 0)
die("Can not close xdr file");
}
#ifdef HAVE_UNISTD
unlink(testfn);
#endif
printf(" PASSED\n");
}
