/*
// pcheck.c
// created by F.Mizutani  960501
//   modified 961019
*/

/* unix header file */
#include <math.h>
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include <sys/types.h>
#include <sys/stat.h>
#include <fcntl.h>

#define         PCODE           10004    /* program code */
#define         PMAX            32       /* parameters   */
#define         FALSE		0
#define		TRUE		!FALSE

typedef struct {
        float x[3];
        float y[3];
        float z[3];
        float vx[3];
        float vy[3];
        float vz[3];
        float vnx, vny, vnz;
} PGD;

typedef struct {
        long    mn;
        float   mw;
        float   x;
        float   y;
        float   z;
} MOL;       

int     molct;
MOL     *mol;

long    pl[PMAX];
float   pf[PMAX];
#ifdef  DOS
int	sfg = FALSE;
#else
int     sfg = TRUE;
#endif

void swapper(p, n)
char    *p;
int     n;
{
    char d[4];
    int  i, j;

    for (j = 0; j < n; j++){
        for (i = 0; i < 4; i++) d[3 -i] = p[i + 4 * j];
        for (i = 0; i < 4; i++) p[i + 4 * j] = d[i];
    }
}

void alloc()
{
    if ((mol = (MOL *)malloc(molct * sizeof(MOL))) == NULL){
        printf("ALLOC(): mol"); exit(1);
    }
}

void Usage()
{
    printf("USAGE: pcheck pgv_file\n");
    exit(1);
}

void main(argc, argv)
int   argc;
char  **argv;
{
    int     i;
    char    filename[256];
    FILE    *fp;

    printf("\n");
    printf("PCHECK Copyright(C) 1996 CCIMS\n\n");
    strcpy(filename, "");
    if (argc < 2) Usage();
    strcpy(filename, argv[1]);
    if (strlen(filename) == 0) Usage();
    if((fp = fopen(filename, "rb")) == NULL){
        printf("ERROR: File [%s] is not found", filename); exit(1);
    }
    fread(pl, sizeof(long), PMAX, fp);
    if (sfg) swapper(pl, PMAX);
    if (pl[0] != PCODE){
        printf("ERROR: Program code is different\n"); exit(1);
    }
    fread(pf, sizeof(float), PMAX, fp);
    if (sfg) swapper(pf, PMAX);
    if (pl[1] == 0) printf("File type is DENSITY\n");
    if (pl[1] == 1) printf("File type is ORBITAL\n");
    printf("Resorution  X:%d  Y:%d  Z:%d\n", pl[2], pl[3], pl[4]);
    printf("Start axis  X:%+f  Y:%+f  Z:%+f\n", pf[0], pf[1], pf[2]);
    printf("Step  axis  X:%+f  Y:%+f  Z:%+f\n", pf[3], pf[4], pf[5]);
    printf("X  Minimum %+f  Maximum %+f\n", pf[6],  pf[7]);
    printf("Y  Minimum %+f  Maximum %+f\n", pf[8],  pf[9]);
    printf("Z  Minimum %+f  Maximum %+f\n", pf[10], pf[11]);
    printf("DATA  Minimum %+e  Maximum %+e\n", pf[13], pf[12]);
    if (pl[5] == 0){
        printf("ERROR: No polygon\n"); exit(1);
    }
    printf("Polygon total is %d\n", pl[5]);
    for (i = 0; i < pl[5]; i++){
	printf("    Object No.%d  isovalue = %+f  polygon = %d\n", i+1, pf[20+i], pl[20+i]);
    }
    if (pl[1] == 1){
        printf("Orbital count is %d\n", pl[6]);
	printf("    Orbital number is ");
	for (i = 0; i < pl[6]; i++) printf("[%d] ", pl[14 + i]);
	printf("\n");
    }
    molct = pl[7];

    alloc();
    fread(mol, sizeof(MOL), molct, fp);
    if (sfg) swapper(mol, sizeof(MOL) / sizeof(long) * molct);
    printf("Moleculer count = %d\n", molct);
    for (i = 0; i < molct; i++)
        printf("    %d: %d  X=%+e  Y=%+e  Z=%+e\n",i+1,mol[i].mn,mol[i].x,mol[i].y,mol[i].z);
                                 
}