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/***************************************************************************
* RCS INFORMATION:
*
* $RCSfile: vaspplugin.h,v $
* $Author: johns $ $Locker: $ $State: Exp $
* $Revision: 1.5 $ $Date: 2009/06/22 19:45:49 $
*
***************************************************************************/
#ifndef _VASPPLUGIN_H_
#define _VASPPLUGIN_H_
#include <stdio.h>
#include <math.h>
#include "molfile_plugin.h"
#define LINESIZE 1024
#define MAXATOMTYPES 100
#ifndef M_PI
#define M_PI 3.14159265358979323846
#endif
typedef struct {
FILE *file;
char *filename;
char *titleline; /* Comment line provides system information */
int version; /* VASP version control */
int numatoms; /* total number of atoms */
int eachatom[MAXATOMTYPES]; /* number of atoms per atom type */
molfile_atom_t *atomlist;
float cell[3][3]; /* lattice vectors of the unit cell */
float rotmat[3][3]; /* rotation matrix, stored for periodic display hack */
/* volumetric variables for charge density data */
int nvolsets; /* number of volumetric datasets */
molfile_volumetric_t *vol; /* volume set metadata */
} vasp_plugindata_t;
/* allocate memory for plugin data and NULLify the pointers */
static vasp_plugindata_t *vasp_plugindata_malloc()
{
vasp_plugindata_t *data = (vasp_plugindata_t *)malloc(sizeof(vasp_plugindata_t));
if (!data) {
fprintf(stderr, "\n\nVASP plugin) ERROR: cannot allocate memory for plugin data.\n");
return NULL;
}
data->file = NULL;
data->filename = NULL;
data->titleline = NULL;
data->atomlist = NULL;
data->vol = NULL;
return data;
}
/* free up the plugin data */
static void vasp_plugindata_free(vasp_plugindata_t *data)
{
if (!data) return;
if (data->file) fclose(data->file);
if (data->filename) free(data->filename);
if (data->titleline) free(data->titleline);
if (data->atomlist) free(data->atomlist);
if (data->vol) free(data->vol);
free(data);
data = NULL;
}
/* calculate and store rotation matrix to realign everything later. */
static void vasp_buildrotmat(vasp_plugindata_t *data)
{
float const *const a = data->cell[0];
float const *const b = data->cell[1];
/* rotate first around y and z to align a along the x-axis... */
const double len = sqrt(a[0]*a[0] + a[1]*a[1]);
const double phi = atan2((double) a[2], (double) len);
const double theta = atan2((double) a[1], (double) a[0]);
const double cph = cos(phi);
const double cth = cos(theta);
const double sph = sin(phi);
const double sth = sin(theta);
/* ...then rotate around x to put b into the xy-plane. */
const double psi = atan2(-sph*cth*b[0] - sph*sth*b[1] + cph*b[2],-sth*b[0] + cth*b[1]);
const double cps = cos(psi);
const double sps = sin(psi);
data->rotmat[0][0] = cph*cth;
data->rotmat[0][1] = cph*sth;
data->rotmat[0][2] = sph;
data->rotmat[1][0] = -sth*cps - sph*cth*sps;
data->rotmat[1][1] = cth*cps - sph*sth*sps;
data->rotmat[1][2] = cph*sps;
data->rotmat[2][0] = sth*sps - sph*cth*cps;
data->rotmat[2][1] = -cth*sps - sph*sth*cps;
data->rotmat[2][2] = cph*cps;
}
static void vasp_timestep_unitcell(molfile_timestep_t *ts, vasp_plugindata_t *data)
{
if (!ts || !data) return;
ts->A = sqrt(data->cell[0][0]*data->cell[0][0]+data->cell[0][1]*data->cell[0][1]+data->cell[0][2]*data->cell[0][2]);
ts->B = sqrt(data->cell[1][0]*data->cell[1][0]+data->cell[1][1]*data->cell[1][1]+data->cell[1][2]*data->cell[1][2]);
ts->C = sqrt(data->cell[2][0]*data->cell[2][0]+data->cell[2][1]*data->cell[2][1]+data->cell[2][2]*data->cell[2][2]);
ts->gamma = acos((data->cell[0][0]*data->cell[1][0]+data->cell[0][1]*data->cell[1][1]+data->cell[0][2]*data->cell[1][2])/(ts->A*ts->B))*180.0/M_PI;
ts->beta = acos((data->cell[0][0]*data->cell[2][0]+data->cell[0][1]*data->cell[2][1]+data->cell[0][2]*data->cell[2][2])/(ts->A*ts->C))*180.0/M_PI;
ts->alpha = acos((data->cell[1][0]*data->cell[2][0]+data->cell[1][1]*data->cell[2][1]+data->cell[1][2]*data->cell[2][2])/(ts->B*ts->C))*180.0/M_PI;
}
#endif /* _VASPPLUGIN_H_ */
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