forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14909 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
a49a2ae11d
commit
10ad7e3475
|
|
@ -44,7 +44,7 @@ endif
|
||||||
PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
|
PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
|
||||||
granular kim \
|
granular kim \
|
||||||
kokkos kspace manybody mc meam misc molecule mpiio opt peri poems \
|
kokkos kspace manybody mc meam misc molecule mpiio opt peri poems \
|
||||||
python qeq reax replica rigid shock snap srd voronoi xtc
|
python qeq reax replica rigid shock snap srd voronoi
|
||||||
|
|
||||||
PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars user-cuda \
|
PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars user-cuda \
|
||||||
user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
|
user-diffraction user-dpd user-drude user-eff user-fep user-h5md \
|
||||||
|
|
|
||||||
1214
src/XTC/dump_xtc.cpp
1214
src/XTC/dump_xtc.cpp
File diff suppressed because it is too large
Load Diff
|
|
@ -1,118 +0,0 @@
|
||||||
/* -*- c++ -*- ----------------------------------------------------------
|
|
||||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
||||||
http://lammps.sandia.gov, Sandia National Laboratories
|
|
||||||
Steve Plimpton, sjplimp@sandia.gov
|
|
||||||
|
|
||||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
|
||||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
|
||||||
certain rights in this software. This software is distributed under
|
|
||||||
the GNU General Public License.
|
|
||||||
|
|
||||||
See the README file in the top-level LAMMPS directory.
|
|
||||||
------------------------------------------------------------------------- */
|
|
||||||
|
|
||||||
#ifdef DUMP_CLASS
|
|
||||||
|
|
||||||
DumpStyle(xtc,DumpXTC)
|
|
||||||
|
|
||||||
#else
|
|
||||||
|
|
||||||
#ifndef LMP_DUMP_XTC_H
|
|
||||||
#define LMP_DUMP_XTC_H
|
|
||||||
|
|
||||||
#include "dump.h"
|
|
||||||
|
|
||||||
#ifdef LAMMPS_XDR
|
|
||||||
#include "xdr_compat.h"
|
|
||||||
#else
|
|
||||||
#include "rpc/rpc.h"
|
|
||||||
#include "rpc/xdr.h"
|
|
||||||
#endif
|
|
||||||
|
|
||||||
namespace LAMMPS_NS {
|
|
||||||
|
|
||||||
class DumpXTC : public Dump {
|
|
||||||
public:
|
|
||||||
DumpXTC(class LAMMPS *, int, char**);
|
|
||||||
virtual ~DumpXTC();
|
|
||||||
|
|
||||||
private:
|
|
||||||
int natoms,ntotal;
|
|
||||||
int nevery_save;
|
|
||||||
int unwrap_flag; // 1 if atom coords are unwrapped, 0 if no
|
|
||||||
float precision; // user-adjustable precision setting
|
|
||||||
float *coords;
|
|
||||||
double sfactor,tfactor; // scaling factors for positions and time unit
|
|
||||||
XDR xd;
|
|
||||||
|
|
||||||
void init_style();
|
|
||||||
int modify_param(int, char **);
|
|
||||||
void openfile();
|
|
||||||
void write_header(bigint);
|
|
||||||
void pack(tagint *);
|
|
||||||
void write_data(int, double *);
|
|
||||||
bigint memory_usage();
|
|
||||||
|
|
||||||
void write_frame();
|
|
||||||
};
|
|
||||||
|
|
||||||
}
|
|
||||||
|
|
||||||
#endif
|
|
||||||
#endif
|
|
||||||
|
|
||||||
/* ERROR/WARNING messages:
|
|
||||||
|
|
||||||
E: Illegal ... command
|
|
||||||
|
|
||||||
Self-explanatory. Check the input script syntax and compare to the
|
|
||||||
documentation for the command. You can use -echo screen as a
|
|
||||||
command-line option when running LAMMPS to see the offending line.
|
|
||||||
|
|
||||||
E: Invalid dump xtc filename
|
|
||||||
|
|
||||||
Filenames used with the dump xtc style cannot be binary or compressed
|
|
||||||
or cause multiple files to be written.
|
|
||||||
|
|
||||||
E: Too many atoms for dump xtc
|
|
||||||
|
|
||||||
The system size must fit in a 32-bit integer to use this dump
|
|
||||||
style.
|
|
||||||
|
|
||||||
W: No automatic unit conversion to XTC file format conventions possible for units lj
|
|
||||||
|
|
||||||
This means no scaling will be performed.
|
|
||||||
|
|
||||||
E: Dump xtc requires sorting by atom ID
|
|
||||||
|
|
||||||
Use the dump_modify sort command to enable this.
|
|
||||||
|
|
||||||
E: Cannot set dump_modify flush for dump xtc
|
|
||||||
|
|
||||||
Self-explanatory.
|
|
||||||
|
|
||||||
E: Cannot use variable every setting for dump xtc
|
|
||||||
|
|
||||||
The format of this file requires snapshots at regular intervals.
|
|
||||||
|
|
||||||
E: Cannot change dump_modify every for dump xtc
|
|
||||||
|
|
||||||
The frequency of writing dump xtc snapshots cannot be changed.
|
|
||||||
|
|
||||||
E: Cannot open dump file
|
|
||||||
|
|
||||||
Self-explanatory.
|
|
||||||
|
|
||||||
E: Too big a timestep for dump xtc
|
|
||||||
|
|
||||||
The timestep must fit in a 32-bit integer to use this dump style.
|
|
||||||
|
|
||||||
E: Illegal dump_modify sfactor value (must be > 0.0)
|
|
||||||
|
|
||||||
Self-explanatory.
|
|
||||||
|
|
||||||
E: Illegal dump_modify tfactor value (must be > 0.0)
|
|
||||||
|
|
||||||
Self-explanatory.
|
|
||||||
|
|
||||||
*/
|
|
||||||
|
|
@ -1,722 +0,0 @@
|
||||||
#ifdef LAMMPS_XDR
|
|
||||||
|
|
||||||
#include <stdlib.h>
|
|
||||||
#include <limits.h>
|
|
||||||
#include <string.h>
|
|
||||||
#include "xdr_compat.h"
|
|
||||||
|
|
||||||
/* This file is needed for systems, that do not provide XDR support
|
|
||||||
* in their system libraries. It was written for windows, but will
|
|
||||||
* most probably work on other platforms too. better make sure you
|
|
||||||
* test that the xtc files produced are ok before using it.
|
|
||||||
*
|
|
||||||
* It is also needed on BG/L and Cray XT3/XT4 as we don't have
|
|
||||||
* XDR support in the lightweight kernel runtimes either.
|
|
||||||
*
|
|
||||||
* This file contains the definitions for Sun External Data
|
|
||||||
* Representation (XDR) headers and routines.
|
|
||||||
*
|
|
||||||
* Although the rest of LAMPPS is GPL, you can copy and use the XDR
|
|
||||||
* routines in any way you want as long as you obey Sun's license:
|
|
||||||
*
|
|
||||||
* Sun RPC is a product of Sun Microsystems, Inc. and is provided for
|
|
||||||
* unrestricted use provided that this legend is included on all tape
|
|
||||||
* media and as a part of the software program in whole or part. Users
|
|
||||||
* may copy or modify Sun RPC without charge, but are not authorized
|
|
||||||
* to license or distribute it to anyone else except as part of a product or
|
|
||||||
* program developed by the user.
|
|
||||||
*
|
|
||||||
* SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE
|
|
||||||
* WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR
|
|
||||||
* PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE.
|
|
||||||
*
|
|
||||||
* Sun RPC is provided with no support and without any obligation on the
|
|
||||||
* part of Sun Microsystems, Inc. to assist in its use, correction,
|
|
||||||
* modification or enhancement.
|
|
||||||
*
|
|
||||||
* SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE
|
|
||||||
* INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC
|
|
||||||
* OR ANY PART THEREOF.
|
|
||||||
*
|
|
||||||
* In no event will Sun Microsystems, Inc. be liable for any lost revenue
|
|
||||||
* or profits or other special, indirect and consequential damages, even if
|
|
||||||
* Sun has been advised of the possibility of such damages.
|
|
||||||
*
|
|
||||||
* Sun Microsystems, Inc.
|
|
||||||
* 2550 Garcia Avenue
|
|
||||||
* Mountain View, California 94043
|
|
||||||
*/
|
|
||||||
|
|
||||||
#ifdef __cplusplus
|
|
||||||
extern "C" {
|
|
||||||
#endif
|
|
||||||
|
|
||||||
/*
|
|
||||||
* for unit alignment
|
|
||||||
*/
|
|
||||||
static char xdr_zero[BYTES_PER_XDR_UNIT] = {0, 0, 0, 0};
|
|
||||||
|
|
||||||
static xdr_uint32_t xdr_swapbytes(xdr_uint32_t x)
|
|
||||||
{
|
|
||||||
xdr_uint32_t y;
|
|
||||||
int i;
|
|
||||||
char *px=(char *)&x;
|
|
||||||
char *py=(char *)&y;
|
|
||||||
|
|
||||||
for(i=0;i<4;i++)
|
|
||||||
py[i]=px[3-i];
|
|
||||||
|
|
||||||
return y;
|
|
||||||
}
|
|
||||||
|
|
||||||
static xdr_uint32_t xdr_htonl(xdr_uint32_t x)
|
|
||||||
{
|
|
||||||
short s=0x0F00;
|
|
||||||
if( *((char *)&s)==(char)0x0F) {
|
|
||||||
/* bigendian, do nothing */
|
|
||||||
return x;
|
|
||||||
} else {
|
|
||||||
/* smallendian,swap bytes */
|
|
||||||
return xdr_swapbytes(x);
|
|
||||||
}
|
|
||||||
}
|
|
||||||
|
|
||||||
static xdr_uint32_t xdr_ntohl(xdr_uint32_t x)
|
|
||||||
{
|
|
||||||
short s=0x0F00;
|
|
||||||
if( *((char *)&s)==(char)0x0F) {
|
|
||||||
/* bigendian, do nothing */
|
|
||||||
return x;
|
|
||||||
} else {
|
|
||||||
/* smallendian, swap bytes */
|
|
||||||
return xdr_swapbytes(x);
|
|
||||||
}
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Free a data structure using XDR
|
|
||||||
* Not a filter, but a convenient utility nonetheless
|
|
||||||
*/
|
|
||||||
void
|
|
||||||
xdr_free (xdrproc_t proc, char *objp)
|
|
||||||
{
|
|
||||||
XDR x;
|
|
||||||
|
|
||||||
x.x_op = XDR_FREE;
|
|
||||||
(*proc) (&x, objp);
|
|
||||||
}
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR nothing
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_void (void)
|
|
||||||
{
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR integers
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_int (XDR *xdrs, int *ip)
|
|
||||||
{
|
|
||||||
xdr_int32_t l;
|
|
||||||
|
|
||||||
switch (xdrs->x_op)
|
|
||||||
{
|
|
||||||
case XDR_ENCODE:
|
|
||||||
l = (xdr_int32_t) (*ip);
|
|
||||||
return xdr_putint32 (xdrs, &l);
|
|
||||||
|
|
||||||
case XDR_DECODE:
|
|
||||||
if (!xdr_getint32 (xdrs, &l))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
*ip = (int) l;
|
|
||||||
|
|
||||||
case XDR_FREE:
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR unsigned integers
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_u_int (XDR *xdrs, unsigned int *up)
|
|
||||||
{
|
|
||||||
xdr_uint32_t l;
|
|
||||||
|
|
||||||
switch (xdrs->x_op)
|
|
||||||
{
|
|
||||||
case XDR_ENCODE:
|
|
||||||
l = (xdr_uint32_t) (*up);
|
|
||||||
return xdr_putuint32 (xdrs, &l);
|
|
||||||
|
|
||||||
case XDR_DECODE:
|
|
||||||
if (!xdr_getuint32 (xdrs, &l))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
*up = (unsigned int) l;
|
|
||||||
|
|
||||||
case XDR_FREE:
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR short integers
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_short (XDR *xdrs, short *sp)
|
|
||||||
{
|
|
||||||
xdr_int32_t l;
|
|
||||||
|
|
||||||
switch (xdrs->x_op)
|
|
||||||
{
|
|
||||||
case XDR_ENCODE:
|
|
||||||
l = (xdr_int32_t) *sp;
|
|
||||||
return xdr_putint32 (xdrs, &l);
|
|
||||||
|
|
||||||
case XDR_DECODE:
|
|
||||||
if (!xdr_getint32 (xdrs, &l))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
*sp = (short) l;
|
|
||||||
return TRUE;
|
|
||||||
|
|
||||||
case XDR_FREE:
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR unsigned short integers
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_u_short (XDR *xdrs, unsigned short *usp)
|
|
||||||
{
|
|
||||||
xdr_uint32_t l;
|
|
||||||
|
|
||||||
switch (xdrs->x_op)
|
|
||||||
{
|
|
||||||
case XDR_ENCODE:
|
|
||||||
l = (xdr_uint32_t) *usp;
|
|
||||||
return xdr_putuint32 (xdrs, &l);
|
|
||||||
|
|
||||||
case XDR_DECODE:
|
|
||||||
if (!xdr_getuint32 (xdrs, &l))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
*usp = (unsigned short) l;
|
|
||||||
return TRUE;
|
|
||||||
|
|
||||||
case XDR_FREE:
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR a char
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_char (XDR *xdrs, char *cp)
|
|
||||||
{
|
|
||||||
int i;
|
|
||||||
|
|
||||||
i = (*cp);
|
|
||||||
if (!xdr_int (xdrs, &i))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
*cp = i;
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR an unsigned char
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_u_char (XDR *xdrs, unsigned char *cp)
|
|
||||||
{
|
|
||||||
unsigned int u;
|
|
||||||
|
|
||||||
u = (*cp);
|
|
||||||
if (!xdr_u_int (xdrs, &u))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
*cp = u;
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR booleans
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_bool (XDR *xdrs, int *bp)
|
|
||||||
{
|
|
||||||
#define XDR_FALSE ((xdr_int32_t) 0)
|
|
||||||
#define XDR_TRUE ((xdr_int32_t) 1)
|
|
||||||
|
|
||||||
xdr_int32_t lb;
|
|
||||||
|
|
||||||
switch (xdrs->x_op)
|
|
||||||
{
|
|
||||||
case XDR_ENCODE:
|
|
||||||
lb = *bp ? XDR_TRUE : XDR_FALSE;
|
|
||||||
return xdr_putint32 (xdrs, &lb);
|
|
||||||
|
|
||||||
case XDR_DECODE:
|
|
||||||
if (!xdr_getint32 (xdrs, &lb))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
*bp = (lb == XDR_FALSE) ? FALSE : TRUE;
|
|
||||||
return TRUE;
|
|
||||||
|
|
||||||
case XDR_FREE:
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
return FALSE;
|
|
||||||
#undef XDR_FALSE
|
|
||||||
#undef XDR_TRUE
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR opaque data
|
|
||||||
* Allows the specification of a fixed size sequence of opaque bytes.
|
|
||||||
* cp points to the opaque object and cnt gives the byte length.
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_opaque (XDR *xdrs, char *cp, unsigned int cnt)
|
|
||||||
{
|
|
||||||
unsigned int rndup;
|
|
||||||
static char crud[BYTES_PER_XDR_UNIT];
|
|
||||||
|
|
||||||
/*
|
|
||||||
* if no data we are done
|
|
||||||
*/
|
|
||||||
if (cnt == 0)
|
|
||||||
return TRUE;
|
|
||||||
|
|
||||||
/*
|
|
||||||
* round byte count to full xdr units
|
|
||||||
*/
|
|
||||||
rndup = cnt % BYTES_PER_XDR_UNIT;
|
|
||||||
if (rndup > 0)
|
|
||||||
rndup = BYTES_PER_XDR_UNIT - rndup;
|
|
||||||
|
|
||||||
switch (xdrs->x_op)
|
|
||||||
{
|
|
||||||
case XDR_DECODE:
|
|
||||||
if (!xdr_getbytes (xdrs, cp, cnt))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
if (rndup == 0)
|
|
||||||
return TRUE;
|
|
||||||
return xdr_getbytes (xdrs, (char *)crud, rndup);
|
|
||||||
|
|
||||||
case XDR_ENCODE:
|
|
||||||
if (!xdr_putbytes (xdrs, cp, cnt))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
if (rndup == 0)
|
|
||||||
return TRUE;
|
|
||||||
return xdr_putbytes (xdrs, xdr_zero, rndup);
|
|
||||||
|
|
||||||
case XDR_FREE:
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
/*
|
|
||||||
* XDR null terminated ASCII strings
|
|
||||||
* xdr_string deals with "C strings" - arrays of bytes that are
|
|
||||||
* terminated by a NULL character. The parameter cpp references a
|
|
||||||
* pointer to storage; If the pointer is null, then the necessary
|
|
||||||
* storage is allocated. The last parameter is the max allowed length
|
|
||||||
* of the string as specified by a protocol.
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_string (XDR *xdrs, char **cpp, unsigned int maxsize)
|
|
||||||
{
|
|
||||||
char *sp = *cpp; /* sp is the actual string pointer */
|
|
||||||
unsigned int size = 0;
|
|
||||||
unsigned int nodesize = 0;
|
|
||||||
|
|
||||||
/*
|
|
||||||
* first deal with the length since xdr strings are counted-strings
|
|
||||||
*/
|
|
||||||
switch (xdrs->x_op)
|
|
||||||
{
|
|
||||||
case XDR_FREE:
|
|
||||||
if (sp == NULL)
|
|
||||||
{
|
|
||||||
return TRUE; /* already free */
|
|
||||||
}
|
|
||||||
/* fall through... */
|
|
||||||
case XDR_ENCODE:
|
|
||||||
if (sp == NULL)
|
|
||||||
return FALSE;
|
|
||||||
size = strlen (sp);
|
|
||||||
break;
|
|
||||||
case XDR_DECODE:
|
|
||||||
break;
|
|
||||||
}
|
|
||||||
|
|
||||||
if (!xdr_u_int (xdrs, &size))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
if (size > maxsize)
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
nodesize = size + 1;
|
|
||||||
|
|
||||||
/*
|
|
||||||
* now deal with the actual bytes
|
|
||||||
*/
|
|
||||||
switch (xdrs->x_op)
|
|
||||||
{
|
|
||||||
case XDR_DECODE:
|
|
||||||
if (nodesize == 0)
|
|
||||||
{
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
if (sp == NULL)
|
|
||||||
*cpp = sp = (char *) malloc (nodesize);
|
|
||||||
if (sp == NULL)
|
|
||||||
{
|
|
||||||
(void) fputs ("xdr_string: out of memory\n", stderr);
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
sp[size] = 0;
|
|
||||||
/* fall into ... */
|
|
||||||
|
|
||||||
case XDR_ENCODE:
|
|
||||||
return xdr_opaque (xdrs, sp, size);
|
|
||||||
|
|
||||||
case XDR_FREE:
|
|
||||||
free (sp);
|
|
||||||
*cpp = NULL;
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
/* Floating-point stuff */
|
|
||||||
|
|
||||||
bool_t
|
|
||||||
xdr_float(XDR *xdrs, float *fp)
|
|
||||||
{
|
|
||||||
xdr_int32_t tmp;
|
|
||||||
|
|
||||||
switch (xdrs->x_op) {
|
|
||||||
|
|
||||||
case XDR_ENCODE:
|
|
||||||
tmp = *(xdr_int32_t *)fp;
|
|
||||||
return (xdr_putint32(xdrs, &tmp));
|
|
||||||
|
|
||||||
break;
|
|
||||||
|
|
||||||
case XDR_DECODE:
|
|
||||||
if (xdr_getint32(xdrs, &tmp)) {
|
|
||||||
*(xdr_int32_t *)fp = tmp;
|
|
||||||
return (TRUE);
|
|
||||||
}
|
|
||||||
|
|
||||||
break;
|
|
||||||
|
|
||||||
case XDR_FREE:
|
|
||||||
return (TRUE);
|
|
||||||
}
|
|
||||||
return (FALSE);
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
bool_t
|
|
||||||
xdr_double(XDR *xdrs, double *dp)
|
|
||||||
{
|
|
||||||
|
|
||||||
/* Windows and some other systems dont define double-precision
|
|
||||||
* word order in the header files, so unfortunately we have
|
|
||||||
* to calculate it!
|
|
||||||
*/
|
|
||||||
static int LSW=-1; /* Least significant fp word */
|
|
||||||
int *ip;
|
|
||||||
xdr_int32_t tmp[2];
|
|
||||||
|
|
||||||
if(LSW<0) {
|
|
||||||
double x=0.987654321; /* Just a number */
|
|
||||||
|
|
||||||
/* Possible representations in IEEE double precision:
|
|
||||||
* (S=small endian, B=big endian)
|
|
||||||
*
|
|
||||||
* Byte order, Word order, Hex
|
|
||||||
* S S b8 56 0e 3c dd 9a ef 3f
|
|
||||||
* B S 3c 0e 56 b8 3f ef 9a dd
|
|
||||||
* S B dd 9a ef 3f b8 56 0e 3c
|
|
||||||
* B B 3f ef 9a dd 3c 0e 56 b8
|
|
||||||
*/
|
|
||||||
|
|
||||||
unsigned char ix = *((char *)&x);
|
|
||||||
|
|
||||||
if(ix==0xdd || ix==0x3f)
|
|
||||||
LSW=1; /* Big endian word order */
|
|
||||||
else if(ix==0xb8 || ix==0x3c)
|
|
||||||
LSW=0; /* Small endian word order */
|
|
||||||
else { /* Catch strange errors */
|
|
||||||
printf("Error when detecting floating-point word order.\n"
|
|
||||||
"Do you have a non-IEEE system?\n"
|
|
||||||
"If possible, use the XDR libraries provided with your system,\n"
|
|
||||||
"instead of the Gromacs fallback XDR source.\n");
|
|
||||||
exit(0);
|
|
||||||
}
|
|
||||||
}
|
|
||||||
|
|
||||||
switch (xdrs->x_op) {
|
|
||||||
|
|
||||||
case XDR_ENCODE:
|
|
||||||
ip = (int *)dp;
|
|
||||||
tmp[0] = ip[!LSW];
|
|
||||||
tmp[1] = ip[LSW];
|
|
||||||
return (xdr_putint32(xdrs, tmp) &&
|
|
||||||
xdr_putint32(xdrs, tmp+1));
|
|
||||||
|
|
||||||
break;
|
|
||||||
|
|
||||||
case XDR_DECODE:
|
|
||||||
ip = (int *)dp;
|
|
||||||
if (xdr_getint32(xdrs, tmp+!LSW) &&
|
|
||||||
xdr_getint32(xdrs, tmp+LSW)) {
|
|
||||||
ip[0] = tmp[0];
|
|
||||||
ip[1] = tmp[1];
|
|
||||||
return (TRUE);
|
|
||||||
}
|
|
||||||
|
|
||||||
break;
|
|
||||||
|
|
||||||
case XDR_FREE:
|
|
||||||
return (TRUE);
|
|
||||||
}
|
|
||||||
return (FALSE);
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
/* Array routines */
|
|
||||||
|
|
||||||
/*
|
|
||||||
* xdr_vector():
|
|
||||||
*
|
|
||||||
* XDR a fixed length array. Unlike variable-length arrays,
|
|
||||||
* the storage of fixed length arrays is static and unfreeable.
|
|
||||||
* > basep: base of the array
|
|
||||||
* > size: size of the array
|
|
||||||
* > elemsize: size of each element
|
|
||||||
* > xdr_elem: routine to XDR each element
|
|
||||||
*/
|
|
||||||
bool_t
|
|
||||||
xdr_vector (XDR *xdrs, char *basep, unsigned int nelem,
|
|
||||||
unsigned int elemsize, xdrproc_t xdr_elem)
|
|
||||||
{
|
|
||||||
#define LASTUNSIGNED ((unsigned int)0-1)
|
|
||||||
unsigned int i;
|
|
||||||
char *elptr;
|
|
||||||
|
|
||||||
elptr = basep;
|
|
||||||
for (i = 0; i < nelem; i++)
|
|
||||||
{
|
|
||||||
if (!(*xdr_elem) (xdrs, elptr, LASTUNSIGNED))
|
|
||||||
{
|
|
||||||
return FALSE;
|
|
||||||
}
|
|
||||||
elptr += elemsize;
|
|
||||||
}
|
|
||||||
return TRUE;
|
|
||||||
#undef LASTUNSIGNED
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
static bool_t xdrstdio_getbytes (XDR *, char *, unsigned int);
|
|
||||||
static bool_t xdrstdio_putbytes (XDR *, char *, unsigned int);
|
|
||||||
static unsigned int xdrstdio_getpos (XDR *);
|
|
||||||
static bool_t xdrstdio_setpos (XDR *, unsigned int);
|
|
||||||
static xdr_int32_t *xdrstdio_inline (XDR *, int);
|
|
||||||
static void xdrstdio_destroy (XDR *);
|
|
||||||
static bool_t xdrstdio_getint32 (XDR *, xdr_int32_t *);
|
|
||||||
static bool_t xdrstdio_putint32 (XDR *, xdr_int32_t *);
|
|
||||||
static bool_t xdrstdio_getuint32 (XDR *, xdr_uint32_t *);
|
|
||||||
static bool_t xdrstdio_putuint32 (XDR *, xdr_uint32_t *);
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Ops vector for stdio type XDR
|
|
||||||
*/
|
|
||||||
static const struct xdr_ops xdrstdio_ops =
|
|
||||||
{
|
|
||||||
xdrstdio_getbytes, /* deserialize counted bytes */
|
|
||||||
xdrstdio_putbytes, /* serialize counted bytes */
|
|
||||||
xdrstdio_getpos, /* get offset in the stream */
|
|
||||||
xdrstdio_setpos, /* set offset in the stream */
|
|
||||||
xdrstdio_inline, /* prime stream for inline macros */
|
|
||||||
xdrstdio_destroy, /* destroy stream */
|
|
||||||
xdrstdio_getint32, /* deserialize a int */
|
|
||||||
xdrstdio_putint32, /* serialize a int */
|
|
||||||
xdrstdio_getuint32, /* deserialize a int */
|
|
||||||
xdrstdio_putuint32 /* serialize a int */
|
|
||||||
};
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Initialize a stdio xdr stream.
|
|
||||||
* Sets the xdr stream handle xdrs for use on the stream file.
|
|
||||||
* Operation flag is set to op.
|
|
||||||
*/
|
|
||||||
void
|
|
||||||
xdrstdio_create (XDR *xdrs, FILE *file, enum xdr_op op)
|
|
||||||
{
|
|
||||||
xdrs->x_op = op;
|
|
||||||
/* We have to add the const since the `struct xdr_ops' in `struct XDR'
|
|
||||||
is not `const'. */
|
|
||||||
xdrs->x_ops = (struct xdr_ops *) &xdrstdio_ops;
|
|
||||||
xdrs->x_private = (char *) file;
|
|
||||||
xdrs->x_handy = 0;
|
|
||||||
xdrs->x_base = 0;
|
|
||||||
}
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Destroy a stdio xdr stream.
|
|
||||||
* Cleans up the xdr stream handle xdrs previously set up by xdrstdio_create.
|
|
||||||
*/
|
|
||||||
static void
|
|
||||||
xdrstdio_destroy (XDR *xdrs)
|
|
||||||
{
|
|
||||||
(void) fflush ((FILE *) xdrs->x_private);
|
|
||||||
/* xx should we close the file ?? */
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
static bool_t
|
|
||||||
xdrstdio_getbytes (XDR *xdrs, char *addr, unsigned int len)
|
|
||||||
{
|
|
||||||
if ((len != 0) && (fread (addr, (int) len, 1,
|
|
||||||
(FILE *) xdrs->x_private) != 1))
|
|
||||||
return FALSE;
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
static bool_t
|
|
||||||
xdrstdio_putbytes (XDR *xdrs, char *addr, unsigned int len)
|
|
||||||
{
|
|
||||||
if ((len != 0) && (fwrite (addr, (int) len, 1,
|
|
||||||
(FILE *) xdrs->x_private) != 1))
|
|
||||||
return FALSE;
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
static unsigned int
|
|
||||||
xdrstdio_getpos (XDR *xdrs)
|
|
||||||
{
|
|
||||||
return (unsigned int) ftell ((FILE *) xdrs->x_private);
|
|
||||||
}
|
|
||||||
|
|
||||||
static bool_t
|
|
||||||
xdrstdio_setpos (XDR *xdrs, unsigned int pos)
|
|
||||||
{
|
|
||||||
return fseek ((FILE *) xdrs->x_private, (xdr_int32_t) pos, 0) < 0 ? FALSE : TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
static xdr_int32_t *
|
|
||||||
xdrstdio_inline (XDR *xdrs, int len)
|
|
||||||
{
|
|
||||||
/*
|
|
||||||
* Must do some work to implement this: must insure
|
|
||||||
* enough data in the underlying stdio buffer,
|
|
||||||
* that the buffer is aligned so that we can indirect through a
|
|
||||||
* long *, and stuff this pointer in xdrs->x_buf. Doing
|
|
||||||
* a fread or fwrite to a scratch buffer would defeat
|
|
||||||
* most of the gains to be had here and require storage
|
|
||||||
* management on this buffer, so we don't do this.
|
|
||||||
*/
|
|
||||||
return NULL;
|
|
||||||
}
|
|
||||||
|
|
||||||
static bool_t
|
|
||||||
xdrstdio_getint32 (XDR *xdrs, xdr_int32_t *ip)
|
|
||||||
{
|
|
||||||
xdr_int32_t mycopy;
|
|
||||||
|
|
||||||
if (fread ((char *) &mycopy, 4, 1, (FILE *) xdrs->x_private) != 1)
|
|
||||||
return FALSE;
|
|
||||||
*ip = xdr_ntohl (mycopy);
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
static bool_t
|
|
||||||
xdrstdio_putint32 (XDR *xdrs, xdr_int32_t *ip)
|
|
||||||
{
|
|
||||||
xdr_int32_t mycopy = xdr_htonl (*ip);
|
|
||||||
|
|
||||||
ip = &mycopy;
|
|
||||||
if (fwrite ((char *) ip, 4, 1, (FILE *) xdrs->x_private) != 1)
|
|
||||||
return FALSE;
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
static bool_t
|
|
||||||
xdrstdio_getuint32 (XDR *xdrs, xdr_uint32_t *ip)
|
|
||||||
{
|
|
||||||
xdr_uint32_t mycopy;
|
|
||||||
|
|
||||||
if (fread ((char *) &mycopy, 4, 1, (FILE *) xdrs->x_private) != 1)
|
|
||||||
return FALSE;
|
|
||||||
*ip = xdr_ntohl (mycopy);
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
static bool_t
|
|
||||||
xdrstdio_putuint32 (XDR *xdrs, xdr_uint32_t *ip)
|
|
||||||
{
|
|
||||||
xdr_uint32_t mycopy = xdr_htonl (*ip);
|
|
||||||
|
|
||||||
ip = &mycopy;
|
|
||||||
if (fwrite ((char *) ip, 4, 1, (FILE *) xdrs->x_private) != 1)
|
|
||||||
return FALSE;
|
|
||||||
return TRUE;
|
|
||||||
}
|
|
||||||
|
|
||||||
#ifdef __cplusplus
|
|
||||||
}
|
|
||||||
#endif
|
|
||||||
|
|
||||||
#else
|
|
||||||
/* satisfy compilers that do not like to compile empty files. */
|
|
||||||
static void i_am_a_dummy_subroutine(void) {
|
|
||||||
return;
|
|
||||||
}
|
|
||||||
#endif
|
|
||||||
|
|
@ -1,228 +0,0 @@
|
||||||
#ifndef LMP_XDR_COMPAT_H
|
|
||||||
#define LMP_XDR_COMPAT_H
|
|
||||||
|
|
||||||
#include <limits.h>
|
|
||||||
#include <stdio.h>
|
|
||||||
#include <stdlib.h>
|
|
||||||
|
|
||||||
#ifdef __cplusplus
|
|
||||||
extern "C" {
|
|
||||||
#endif
|
|
||||||
|
|
||||||
/*
|
|
||||||
* This file is needed for systems, that do not provide XDR support
|
|
||||||
* in their system libraries. It was written for windows, but will
|
|
||||||
* most probably work on other platforms too. better make sure you
|
|
||||||
* test that the xtc files produced are ok before using it.
|
|
||||||
*
|
|
||||||
* It is also needed on BG/L, BG/P and Cray XT3/XT4/XT5 as we don't
|
|
||||||
* have XDR support in the lightweight kernel runtimes either.
|
|
||||||
*
|
|
||||||
* This file contains the definitions for Sun External Data
|
|
||||||
* Representation (XDR) headers and routines.
|
|
||||||
*
|
|
||||||
* Although the rest of LAMPPS is GPL, you can copy and use the XDR
|
|
||||||
* routines in any way you want as long as you obey Sun's license:
|
|
||||||
* Sun RPC is a product of Sun Microsystems, Inc. and is provided for
|
|
||||||
* unrestricted use provided that this legend is included on all tape
|
|
||||||
* media and as a part of the software program in whole or part. Users
|
|
||||||
* may copy or modify Sun RPC without charge, but are not authorized
|
|
||||||
* to license or distribute it to anyone else except as part of a product or
|
|
||||||
* program developed by the user.
|
|
||||||
*
|
|
||||||
* SUN RPC IS PROVIDED AS IS WITH NO WARRANTIES OF ANY KIND INCLUDING THE
|
|
||||||
* WARRANTIES OF DESIGN, MERCHANTIBILITY AND FITNESS FOR A PARTICULAR
|
|
||||||
* PURPOSE, OR ARISING FROM A COURSE OF DEALING, USAGE OR TRADE PRACTICE.
|
|
||||||
*
|
|
||||||
* Sun RPC is provided with no support and without any obligation on the
|
|
||||||
* part of Sun Microsystems, Inc. to assist in its use, correction,
|
|
||||||
* modification or enhancement.
|
|
||||||
*
|
|
||||||
* SUN MICROSYSTEMS, INC. SHALL HAVE NO LIABILITY WITH RESPECT TO THE
|
|
||||||
* INFRINGEMENT OF COPYRIGHTS, TRADE SECRETS OR ANY PATENTS BY SUN RPC
|
|
||||||
* OR ANY PART THEREOF.
|
|
||||||
*
|
|
||||||
* In no event will Sun Microsystems, Inc. be liable for any lost revenue
|
|
||||||
* or profits or other special, indirect and consequential damages, even if
|
|
||||||
* Sun has been advised of the possibility of such damages.
|
|
||||||
*
|
|
||||||
* Sun Microsystems, Inc.
|
|
||||||
* 2550 Garcia Avenue
|
|
||||||
* Mountain View, California 94043
|
|
||||||
*/
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Xdr operations. XDR_ENCODE causes the type to be encoded into the
|
|
||||||
* stream. XDR_DECODE causes the type to be extracted from the stream.
|
|
||||||
* XDR_FREE can be used to release the space allocated by an
|
|
||||||
* XDR_DECODE request.
|
|
||||||
*/
|
|
||||||
|
|
||||||
typedef int bool_t;
|
|
||||||
|
|
||||||
#if defined(__MINGW32__)
|
|
||||||
typedef char * caddr_t;
|
|
||||||
typedef unsigned int u_int;
|
|
||||||
#endif
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Aninteger type that is 32 bits wide. Check if int,
|
|
||||||
* long or short is 32 bits and die if none of them is :-)
|
|
||||||
*/
|
|
||||||
#if (INT_MAX == 2147483647)
|
|
||||||
typedef int xdr_int32_t;
|
|
||||||
typedef unsigned int xdr_uint32_t;
|
|
||||||
#elif (LONG_MAX == 2147483647L)
|
|
||||||
typedef long xdr_int32_t;
|
|
||||||
typedef unsigned long xdr_uint32_t;
|
|
||||||
#elif (SHRT_MAX == 2147483647)
|
|
||||||
typedef short xdr_int32_t;
|
|
||||||
typedef unsigned short xdr_uint32_t;
|
|
||||||
#else
|
|
||||||
# error ERROR: No 32 bit wide integer type found!
|
|
||||||
#endif
|
|
||||||
|
|
||||||
enum xdr_op {
|
|
||||||
XDR_ENCODE = 0,
|
|
||||||
XDR_DECODE = 1,
|
|
||||||
XDR_FREE = 2
|
|
||||||
};
|
|
||||||
|
|
||||||
#ifndef FALSE
|
|
||||||
# define FALSE (0)
|
|
||||||
#endif
|
|
||||||
#ifndef TRUE
|
|
||||||
# define TRUE (1)
|
|
||||||
#endif
|
|
||||||
|
|
||||||
#define BYTES_PER_XDR_UNIT (4)
|
|
||||||
/* Macro to round up to units of 4. */
|
|
||||||
#define XDR_RNDUP(x) (((x) + BYTES_PER_XDR_UNIT - 1) & ~(BYTES_PER_XDR_UNIT - 1))
|
|
||||||
|
|
||||||
|
|
||||||
/*
|
|
||||||
* The XDR handle.
|
|
||||||
* Contains operation which is being applied to the stream,
|
|
||||||
* an operations vector for the particular implementation (e.g. see xdr_mem.c),
|
|
||||||
* and two private fields for the use of the particular implementation.
|
|
||||||
*/
|
|
||||||
|
|
||||||
typedef struct XDR XDR;
|
|
||||||
struct XDR
|
|
||||||
{
|
|
||||||
enum xdr_op x_op; /* operation; fast additional param */
|
|
||||||
struct xdr_ops *x_ops;
|
|
||||||
char *x_public; /* users' data */
|
|
||||||
char *x_private; /* pointer to private data */
|
|
||||||
char *x_base; /* private used for position info */
|
|
||||||
int x_handy; /* extra private word */
|
|
||||||
};
|
|
||||||
|
|
||||||
struct xdr_ops
|
|
||||||
{
|
|
||||||
bool_t (*x_getbytes) (XDR *__xdrs, char *__addr, unsigned int __len);
|
|
||||||
/* get some bytes from " */
|
|
||||||
bool_t (*x_putbytes) (XDR *__xdrs, char *__addr, unsigned int __len);
|
|
||||||
/* put some bytes to " */
|
|
||||||
unsigned int (*x_getpostn) (XDR *__xdrs);
|
|
||||||
/* returns bytes off from beginning */
|
|
||||||
bool_t (*x_setpostn) (XDR *__xdrs, unsigned int __pos);
|
|
||||||
/* lets you reposition the stream */
|
|
||||||
xdr_int32_t *(*x_inline) (XDR *__xdrs, int __len);
|
|
||||||
/* buf quick ptr to buffered data */
|
|
||||||
void (*x_destroy) (XDR *__xdrs);
|
|
||||||
/* free privates of this xdr_stream */
|
|
||||||
bool_t (*x_getint32) (XDR *__xdrs, xdr_int32_t *__ip);
|
|
||||||
/* get a int from underlying stream */
|
|
||||||
bool_t (*x_putint32) (XDR *__xdrs, xdr_int32_t *__ip);
|
|
||||||
/* put a int to " */
|
|
||||||
bool_t (*x_getuint32) (XDR *__xdrs, xdr_uint32_t *__ip);
|
|
||||||
/* get a unsigned int from underlying stream */
|
|
||||||
bool_t (*x_putuint32) (XDR *__xdrs, xdr_uint32_t *__ip);
|
|
||||||
/* put a int to " */
|
|
||||||
};
|
|
||||||
|
|
||||||
/*
|
|
||||||
* A xdrproc_t exists for each data type which is to be encoded or decoded.
|
|
||||||
*
|
|
||||||
* The second argument to the xdrproc_t is a pointer to an opaque pointer.
|
|
||||||
* The opaque pointer generally points to a structure of the data type
|
|
||||||
* to be decoded. If this pointer is 0, then the type routines should
|
|
||||||
* allocate dynamic storage of the appropriate size and return it.
|
|
||||||
*/
|
|
||||||
|
|
||||||
typedef bool_t (*xdrproc_t) (XDR *, void *,...);
|
|
||||||
|
|
||||||
/*
|
|
||||||
* Operations defined on a XDR handle
|
|
||||||
*
|
|
||||||
* XDR *xdrs;
|
|
||||||
* xdr_int32_t *int32p;
|
|
||||||
* long *longp;
|
|
||||||
* char *addr;
|
|
||||||
* unsigned int len;
|
|
||||||
* unsigned int pos;
|
|
||||||
*/
|
|
||||||
|
|
||||||
|
|
||||||
#define xdr_getint32(xdrs, int32p) \
|
|
||||||
(*(xdrs)->x_ops->x_getint32)(xdrs, int32p)
|
|
||||||
|
|
||||||
#define xdr_putint32(xdrs, int32p) \
|
|
||||||
(*(xdrs)->x_ops->x_putint32)(xdrs, int32p)
|
|
||||||
|
|
||||||
#define xdr_getuint32(xdrs, uint32p) \
|
|
||||||
(*(xdrs)->x_ops->x_getuint32)(xdrs, uint32p)
|
|
||||||
|
|
||||||
#define xdr_putuint32(xdrs, uint32p) \
|
|
||||||
(*(xdrs)->x_ops->x_putuint32)(xdrs, uint32p)
|
|
||||||
|
|
||||||
#define xdr_getbytes(xdrs, addr, len) \
|
|
||||||
(*(xdrs)->x_ops->x_getbytes)(xdrs, addr, len)
|
|
||||||
|
|
||||||
#define xdr_putbytes(xdrs, addr, len) \
|
|
||||||
(*(xdrs)->x_ops->x_putbytes)(xdrs, addr, len)
|
|
||||||
|
|
||||||
#define xdr_getpos(xdrs) \
|
|
||||||
(*(xdrs)->x_ops->x_getpostn)(xdrs)
|
|
||||||
|
|
||||||
#define xdr_setpos(xdrs, pos) \
|
|
||||||
(*(xdrs)->x_ops->x_setpostn)(xdrs, pos)
|
|
||||||
|
|
||||||
#define xdr_inline(xdrs, len) \
|
|
||||||
(*(xdrs)->x_ops->x_inline)(xdrs, len)
|
|
||||||
|
|
||||||
#define xdr_destroy(xdrs) \
|
|
||||||
do { \
|
|
||||||
if ((xdrs)->x_ops->x_destroy) \
|
|
||||||
(*(xdrs)->x_ops->x_destroy)(xdrs); \
|
|
||||||
} while (0)
|
|
||||||
|
|
||||||
|
|
||||||
extern bool_t xdr_int (XDR *__xdrs, int *__ip);
|
|
||||||
extern bool_t xdr_u_int (XDR *__xdrs, unsigned int *__ip);
|
|
||||||
extern bool_t xdr_short (XDR *__xdrs, short *__ip);
|
|
||||||
extern bool_t xdr_u_short (XDR *__xdrs, unsigned short *__ip);
|
|
||||||
extern bool_t xdr_bool (XDR *__xdrs, int *__bp);
|
|
||||||
extern bool_t xdr_opaque (XDR *__xdrs, char *__cp, unsigned int __cnt);
|
|
||||||
extern bool_t xdr_string (XDR *__xdrs, char **__cpp, unsigned int __maxsize);
|
|
||||||
extern bool_t xdr_char (XDR *__xdrs, char *__cp);
|
|
||||||
extern bool_t xdr_u_char (XDR *__xdrs, unsigned char *__cp);
|
|
||||||
extern bool_t xdr_vector (XDR *__xdrs, char *__basep, unsigned int __nelem,
|
|
||||||
unsigned int __elemsize, xdrproc_t __xdr_elem);
|
|
||||||
extern bool_t xdr_float (XDR *__xdrs, float *__fp);
|
|
||||||
extern bool_t xdr_double (XDR *__xdrs, double *__dp);
|
|
||||||
extern void xdrstdio_create (XDR *__xdrs, FILE *__file, enum xdr_op __xop);
|
|
||||||
|
|
||||||
/* free memory buffers for xdr */
|
|
||||||
extern void xdr_free (xdrproc_t __proc, char *__objp);
|
|
||||||
|
|
||||||
#ifdef __cplusplus
|
|
||||||
}
|
|
||||||
#endif
|
|
||||||
|
|
||||||
#endif /* XDR_COMPAT_H */
|
|
||||||
|
|
||||||
/* ERROR/WARNING messages:
|
|
||||||
|
|
||||||
*/
|
|
||||||
|
|
@ -303,7 +303,7 @@ void Molecule::compute_inertia()
|
||||||
for (int i = 0; i < 6; i++) itensor[i] = 0.0;
|
for (int i = 0; i < 6; i++) itensor[i] = 0.0;
|
||||||
for (int i = 0; i < natoms; i++) {
|
for (int i = 0; i < natoms; i++) {
|
||||||
if (rmassflag) onemass = rmass[i];
|
if (rmassflag) onemass = rmass[i];
|
||||||
else onemass = atom->type[type[i]];
|
else onemass = atom->mass[type[i]];
|
||||||
dx = dxcom[i][0];
|
dx = dxcom[i][0];
|
||||||
dy = dxcom[i][1];
|
dy = dxcom[i][1];
|
||||||
dz = dxcom[i][2];
|
dz = dxcom[i][2];
|
||||||
|
|
@ -318,7 +318,7 @@ void Molecule::compute_inertia()
|
||||||
if (radiusflag) {
|
if (radiusflag) {
|
||||||
for (int i = 0; i < natoms; i++) {
|
for (int i = 0; i < natoms; i++) {
|
||||||
if (rmassflag) onemass = rmass[i];
|
if (rmassflag) onemass = rmass[i];
|
||||||
else onemass = atom->type[type[i]];
|
else onemass = atom->mass[type[i]];
|
||||||
itensor[0] += SINERTIA*onemass * radius[i]*radius[i];
|
itensor[0] += SINERTIA*onemass * radius[i]*radius[i];
|
||||||
itensor[1] += SINERTIA*onemass * radius[i]*radius[i];
|
itensor[1] += SINERTIA*onemass * radius[i]*radius[i];
|
||||||
itensor[2] += SINERTIA*onemass * radius[i]*radius[i];
|
itensor[2] += SINERTIA*onemass * radius[i]*radius[i];
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue