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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8582 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-08-08 17:17:42 +00:00
parent 8c4058d378
commit a897f70c43
1 changed files with 32 additions and 19 deletions
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49
tools/restart2data.cpp
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@ -36,7 +36,9 @@
#define MAX_GROUP 32 #define MAX_GROUP 32
#define PI (4.0*atan(1.0)) #define PI (4.0*atan(1.0))
// these should match settings in src/lmptype.h // these must match settings in src/lmptype.h
// depending on whether you built LAMMPS with
// -DLAMMPS_SMALLBIG (the default), -DLAMMPS_BIGBIG, or -DLAMMPS_SMALLSMALL
#include "stdint.h" #include "stdint.h"
#define __STDC_FORMAT_MACROS #define __STDC_FORMAT_MACROS
@ -46,6 +48,16 @@ typedef int tagint;
typedef int64_t bigint; typedef int64_t bigint;
#define BIGINT_FORMAT "%" PRId64 #define BIGINT_FORMAT "%" PRId64
#define IMGMASK 1023
#define IMGMAX 512
#define IMGBITS 10
#define IMG2BITS 20
//#define IMGMASK 2097151
//#define IMGMAX 1048576
//#define IMGBITS 21
//#define IMG2BITS 42
// same as write_restart.cpp // same as write_restart.cpp
enum{VERSION,SMALLINT,TAGINT,BIGINT, enum{VERSION,SMALLINT,TAGINT,BIGINT,
@ -887,7 +899,7 @@ int atom_angle(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -933,7 +945,7 @@ int atom_atomic(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -952,7 +964,7 @@ int atom_bond(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -983,7 +995,7 @@ int atom_charge(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -1002,7 +1014,7 @@ int atom_dipole(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -1024,7 +1036,7 @@ int atom_ellipsoid(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -1063,7 +1075,7 @@ int atom_full(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -1137,13 +1149,13 @@ int atom_full(double *buf, Data &data, int iatoms)
int atom_line(double *buf, Data &data, int iatoms) int atom_line(double *buf, Data &data, int iatoms)
{ {
fprintf(stderr,"support for atom style line is not fully implemented\n"); fprintf(stderr,"Support for atom style line is not fully implemented\n");
exit(1); exit(1);
} }
int atom_meso(double *buf, Data &data, int iatoms) int atom_meso(double *buf, Data &data, int iatoms)
{ {
fprintf(stderr,"support for atom style meso is not fully implemented\n"); fprintf(stderr,"Support for atom style meso is not fully implemented\n");
exit(1); exit(1);
} }
@ -1158,7 +1170,7 @@ int atom_molecular(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -1238,7 +1250,7 @@ int atom_peri(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -1262,7 +1274,7 @@ int atom_sphere(double *buf, Data &data, int iatoms)
data.tag[iatoms] = static_cast<int> (buf[m++]); data.tag[iatoms] = static_cast<int> (buf[m++]);
data.type[iatoms] = static_cast<int> (buf[m++]); data.type[iatoms] = static_cast<int> (buf[m++]);
data.mask[iatoms] = static_cast<int> (buf[m++]); data.mask[iatoms] = static_cast<int> (buf[m++]);
data.image[iatoms] = static_cast<int> (buf[m++]); data.image[iatoms] = *((tagint *) &buf[m++]);
data.vx[iatoms] = buf[m++]; data.vx[iatoms] = buf[m++];
data.vy[iatoms] = buf[m++]; data.vy[iatoms] = buf[m++];
data.vz[iatoms] = buf[m++]; data.vz[iatoms] = buf[m++];
@ -1283,13 +1295,14 @@ int atom_sphere(double *buf, Data &data, int iatoms)
int atom_tri(double *buf, Data &data, int iatoms) int atom_tri(double *buf, Data &data, int iatoms)
{ {
fprintf(stderr,"support for atom style tri is not fully implemented\n"); fprintf(stderr,"Support for atom style tri is not fully implemented\n");
exit(1); exit(1);
} }
int atom_wavepacket(double *buf, Data &data, int iatoms) int atom_wavepacket(double *buf, Data &data, int iatoms)
{ {
fprintf(stderr,"support for atom style wavepacket is not fully implemented\n"); fprintf(stderr,"Support for atom style wavepacket is not "
"fully implemented\n");
exit(1); exit(1);
} }
@ -3700,9 +3713,9 @@ void Data::write(FILE *fp, FILE *fp2, int write_coeffs, int write_vels)
int ix,iy,iz; int ix,iy,iz;
for (bigint i = 0; i < natoms; i++) { for (bigint i = 0; i < natoms; i++) {
ix = (image[i] & 1023) - 512; ix = (image[i] & IMGMASK) - IMGMAX;
iy = (image[i] >> 10 & 1023) - 512; iy = (image[i] >> IMGBITS & IMGMASK) - IMGMAX;
iz = (image[i] >> 20) - 512; iz = (image[i] >> IMG2BITS) - IMGMAX;
if (style_hybrid == 0) { if (style_hybrid == 0) {
if (style_angle) write_atom_angle(fp,i,ix,iy,iz); if (style_angle) write_atom_angle(fp,i,ix,iy,iz);