/*============================================================================*/
/* FILENAME: NEWGEO.H
/* PURPOSE: DEFINES AND DECLARATIONS FOR NEWGEO PROGRAM.
/* WRITTEN: T.HURST
/* MODIFICATIONS:
/*	12 OCT 1993 MVG: ADDED TYPE_GENERIC_CART.
/*	29 JUL 1992 MVG: ADDED TYPE_SPARTAN_ARCHIVE.
/*============================================================================*/
#define MAX_ATOMS 256
#define Y_SLOT (MAX_ATOMS - 1)
#define X_SLOT (MAX_ATOMS - 2)
#define Z_SLOT (MAX_ATOMS - 3)
#define MAX_BONDS_PER_ATOM 8
#define MAX_VARIABLES 450
#define MAX_BASIS_NAMES 50
#define MAX_BASIS_NAME_LENGTH 20
#define BASIS_NAME_FILE "basis_names.dat"
#define MAX_OPTION_FILES 20
#define CADPAC_OPTION_FILES "cadpac_options.*"
#define GAUSSIAN_OPTION_FILES "gaussian_options.*"

#define LENGTH 0
#define ANGLE 1

#define INTERNAL 1 
#define CARTESIAN 2 

#define LC_CONNECTION 0
#define TCT_CONNECTION 1

#define TYPE_NONE 0 
#define TYPE_AMPAC_INTERNAL 1 
#define TYPE_AMPAC_CART 2
#define TYPE_GAUSSIAN_INTERNAL 3
#define TYPE_SYBYL_MOL 4
#define TYPE_CADPAC_INTERNAL 5
#define TYPE_CADPAC_CART 6
#define TYPE_HONDO_PUNCH 7
#define TYPE_AMPAC_OUTPUT 8
#define TYPE_MOPAC_OUTPUT 9
#define TYPE_CADPAC_PUNCH 10
#define TYPE_PRDDOE_INPUT 11
#define TYPE_MM2_INPUT 12
#define TYPE_MOPAC_INTERNAL 13
#define TYPE_MOPAC_CART 14
#define TYPE_MM3_INPUT 15
#define TYPE_UNICHEM_STRUCTURE 16
#define TYPE_MACROMODEL_STRUCTURE 17
#define TYPE_SYBYL_MOL2 18
#define TYPE_SPARTAN_INPUT 19
#define TYPE_SPARTAN_ARCHIVE 20
#define TYPE_GENERIC_CART 21

#define FIND 0
#define ADD 1

#define DISPLAY_FILES 1			/* DISPLAY FILES AT TOP OF SCREEN. */
#define NO_DISPLAY_FILES 0		/* NO FILE DISPLAY. */

#define PARAM_CONSTANT 0
#define PARAM_NAMED_CONSTANT 1
#define PARAM_VARIABLE 2
#define PARAM_RXCOORD  3

/* DEFINE STRUCTURES USED. */
#define BYTE unsigned char

typedef struct
	{
	char atom_name[6];
	short source_type;	/* ORIGINAL ATOM TYPE FROM GEOMETRY_SOURCE. */
	short source_aromatic;	/* FROM MM2 ONLY, USED WITH SOURCE_TYPE. */
	double vector[3];
	BYTE bond_cnt;
	short bonds[MAX_BONDS_PER_ATOM];
	short ref[3];
	double length;
	double angle;
	double dihedral;
        int connect_type;
	short type[3];
	short gauss_variable[3];
	} INTERNAL_COORDINATES;

extern INTERNAL_COORDINATES intco[MAX_ATOMS];
extern struct
	{
	char name[16];
	float value;
	BYTE type;	
	BYTE kind;	
	} gauss_variables[MAX_VARIABLES];
extern int geo_entered;		/* T: GEOMETRY IS CURRENTLY IN CORE. */
extern int express_mode;	/* T: SAME TREATMENT FOR ALL MOLS. */
extern int first_express_pass;	/* T: THIS IS FIRST EXPRESS FILE. */
extern char smiles[256];
extern short gauss_variable_cnt;
extern char ampac_control[256];
extern char gauss_control[4][81];
extern char gauss_charge_line[81];
extern short gauss_control_cnt;
extern char header_text[5][130];
extern short header_text_cnt;
extern short atom_cnt;
extern char gauss_var_type;
extern char valid_basis_names[MAX_BASIS_NAMES][MAX_BASIS_NAME_LENGTH];
extern char input_file_name[130];
extern char output_file_name[130];
extern short geometry_source;	/* SOURCE OF CURRENT GEOMETRY. */
extern char source_title[120];	/* MOLECULE TITLE FROM SOURCE. */