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// Copyright 2004-2005 Nanorex, Inc. See LICENSE file for details.
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "mol.h"
/** indicate next avail/total number of stretch bonds, bend bonds, and atoms */
int Nexbon=0, Nextorq=0, Nexatom=0;
/** Input xyz file */
FILE *inf;
/** positions and forces on the atoms w/pointers into pos */
struct xyz avg[NATOMS];
struct xyz Center, Bbox[2];
/** data for the 5-carbon test molecule */
struct xyz diam[5]=
{{0.0, 0.0, 0.0},
{176.7, 176.7, 0.0},
{176.7, 0.0, 176.7},
{0.0, 176.7, 176.7},
{88.33, 88.33, 88.33}};
int PartNo=0;
/** 0 nothing, 1 ball/stick, 2 vdW surface */
int DisplayStyle=2;
struct A atom[NATOMS];
struct B bond[4*NATOMS];
/* creating atoms, bonds, etc */
/** uses global Nexatom, atom, element, cur, old, Dt, Dx, Boltz, and
Temperature */
void makatom(int elem, struct xyz posn) {
struct xyz foo, v, p;
double mass, therm;
/* create the data structures */
atom[Nexatom].elt=elem;
atom[Nexatom].nbonds=0;
atom[Nexatom].part = PartNo;
atom[Nexatom].disp = DisplayStyle;
atom[Nexatom].next = NULL;
atom[Nexatom].bucket = NULL;
avg[Nexatom]=posn;
Nexatom++;
}
/** file reading */
int done = 0;
void xyz_frame_read(void) {
char buf[128];
int i, j, n, ord;
struct xyz vec1, vec2;
Nexatom = 0; // overwrite any old atoms
j = fread(&n, sizeof(int), 1, inf); // get the number of atoms
if (j < 1) {
done = 1; // end of file!
return;
}
Center.x = Center.y = Center.z = 0.0;
for (i = 0; i < n; i++) {
int elt;
struct xyz posn;
j = fread(&elt, sizeof(int), 1, inf);
if (j < 1) {
done = 1; // end of file!
return;
}
j = fread(&posn, sizeof(struct xyz), 1, inf);
if (j < 1) {
done = 1; // end of file!
return;
}
Center.x += posn.x;
Center.y += posn.y;
Center.z += posn.z;
makatom(elt, posn);
}
Center.x /= Nexatom;
Center.y /= Nexatom;
Center.z /= Nexatom;
double xmin, xmax, ymin, ymax, zmin, zmax;
xmin = xmax = 0.0;
ymin = ymax = 0.0;
zmin = zmax = 0.0;
for (i = 0; i < Nexatom; i++) {
avg[i].x -= Center.x;
avg[i].y -= Center.y;
avg[i].z -= Center.z;
if (avg[i].x < xmin) xmin = avg[i].x;
if (avg[i].x > xmax) xmax = avg[i].x;
if (avg[i].y < ymin) ymin = avg[i].y;
if (avg[i].y > ymax) ymax = avg[i].y;
if (avg[i].z < zmin) zmin = avg[i].z;
if (avg[i].z > zmax) zmax = avg[i].z;
}
/* now everybody is centered around zero */
Center.x = Center.y = Center.z = 0.0;
/* set up bounding box */
Bbox[0].x = xmin - 100.0;
Bbox[0].y = ymin - 100.0;
Bbox[0].z = zmin - 100.0;
Bbox[1].x = xmax + 100.0;
Bbox[1].y = ymax + 100.0;
Bbox[1].z = zmax + 100.0;
}
static int ShotNo=0;
void keyboard(unsigned char key, int x, int y) {
if (key == '?') DBGPRINTF("\n\
q -- quit\n\
s -- snapshot\n");
if (key == 'q') exit(0);
if (key == 's') snapshot(ShotNo++);
// calcloop(((key == 'z') ? 1 : 5));
xyz_frame_read();
if (done)
exit(0);
display();
}
/**
* The main loop for the whole kittenkaboodle
*/
main(int argc,char **argv)
{
inf = fopen("dumpstruct.xyz", "r");
xyz_frame_read();
display_init(&argc, argv);
display_mainloop();
display_fini();
fclose(inf);
return 0;
}
/*
* Local Variables:
* c-basic-offset: 8
* tab-width: 8
* End:
*/
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