OOPSE/libBASS/node_list.h

#ifndef __NODE_LIST_H__
#define __NODE_LIST_H__

/* enumerates the different types of nodes the statments can be */

typedef enum { GLOBAL_HEAD, COMPONENT_HEAD,
               MOLECULE_HEAD, ATOM_HEAD, BOND_HEAD, BEND_HEAD, TORSION_HEAD,
               MEMBERS_STMT, CONSTRAINT_STMT, ASSIGNMENT_STMT, POSITION_STMT,
               ORIENTATION_STMT, ZCONSTRAINT_HEAD, 
               RIGIDBODY_HEAD, CUTOFFGROUP_HEAD } node_type;

/* a structure to hold the index of the members of a bond, bend, or torsion */

typedef struct members_data_tag{
  int nMembers;
  int* memberList;
} members_data;

/* a structure to hold constraint information */

typedef struct constraint_data_tag{
  double constraint_val;
} constraint_data;

/* a structure to hold assignment info */

typedef enum{ STR_ASSN, INT_ASSN, DOUBLE_ASSN } assign_type;

typedef union{
  int i_val;
  double d_val;
  char* str_ptr;
} assignment_value;

typedef struct assignment_data_tag{
  assign_type type;
  char* identifier; // left hand side
  assignment_value rhs; // right hand side
} assignment_data;

 /* a structure to hold the position information */

typedef struct position_data_tag{
  double x;
  double y;
  double z;
} position_data;

 /* a structure to hold the orientation information */

typedef struct orientation_data_tag{
  double phi;
  double theta;
  double psi;
} orientation_data;

/* here's the master node type. This is the node that will be strung
   together by the yacc parser. Each statement will an individual
   node. Block statements will act as branch nodes, pointing to their
   own set of statement lists.*/

typedef struct node_tag{
  node_type type;
  int index; // needed for atoms, bonds, etc.
  struct node_tag* next_stmt; // the next statement
  struct node_tag* prev_stmt; // the previous statement
  struct node_tag* stmt_list; // the statment list if this is a block.
  
  /* this is a union to hold the statement data */

  union{ 
    members_data mbrs;
    constraint_data cnstr;
    assignment_data asmt;
    position_data pos;
    orientation_data ort;
  } the_data;
    
} node;


#endif
Revision:	1153
Committed:	Tue May 11 04:21:52 2004 UTC (20 years, 4 months ago) by gezelter
Content type:	text/plain
File size:	2082 byte(s)
Log Message:	BASS changes for adding CutoffGroups to molecules. Also restructured the plethora of cutoff radii into one cutoffRadius and one switchingRadius. Also removed the useMolecularCutoffs keyword
#	User	Rev	Content
1	mmeineke	377	#ifndef __NODE_LIST_H__
2			#define __NODE_LIST_H__
3
4			/* enumerates the different types of nodes the statments can be */
5
6			typedef enum { GLOBAL_HEAD, COMPONENT_HEAD,
7			MOLECULE_HEAD, ATOM_HEAD, BOND_HEAD, BEND_HEAD, TORSION_HEAD,
8	gezelter	988	MEMBERS_STMT, CONSTRAINT_STMT, ASSIGNMENT_STMT, POSITION_STMT,
9	gezelter	1153	ORIENTATION_STMT, ZCONSTRAINT_HEAD,
10			RIGIDBODY_HEAD, CUTOFFGROUP_HEAD } node_type;
11	mmeineke	377
12			/* a structure to hold the index of the members of a bond, bend, or torsion */
13
14	gezelter	988	typedef struct members_data_tag{
15	gezelter	998	int nMembers;
16			int* memberList;
17	gezelter	988	} members_data;
18	mmeineke	377
19			/* a structure to hold constraint information */
20
21			typedef struct constraint_data_tag{
22			double constraint_val;
23			} constraint_data;
24
25			/* a structure to hold assignment info */
26
27			typedef enum{ STR_ASSN, INT_ASSN, DOUBLE_ASSN } assign_type;
28
29			typedef union{
30			int i_val;
31			double d_val;
32			char* str_ptr;
33			} assignment_value;
34
35			typedef struct assignment_data_tag{
36			assign_type type;
37			char* identifier; // left hand side
38			assignment_value rhs; // right hand side
39			} assignment_data;
40
41			/* a structure to hold the position information */
42
43			typedef struct position_data_tag{
44			double x;
45			double y;
46			double z;
47			} position_data;
48
49			/* a structure to hold the orientation information */
50
51			typedef struct orientation_data_tag{
52	gezelter	998	double phi;
53			double theta;
54			double psi;
55	mmeineke	377	} orientation_data;
56
57			/* here's the master node type. This is the node that will be strung
58			together by the yacc parser. Each statement will an individual
59			node. Block statements will act as branch nodes, pointing to their
60			own set of statement lists.*/
61
62			typedef struct node_tag{
63			node_type type;
64			int index; // needed for atoms, bonds, etc.
65			struct node_tag* next_stmt; // the next statement
66			struct node_tag* prev_stmt; // the previous statement
67			struct node_tag* stmt_list; // the statment list if this is a block.
68
69			/* this is a union to hold the statement data */
70
71			union{
72	gezelter	988	members_data mbrs;
73	mmeineke	377	constraint_data cnstr;
74			assignment_data asmt;
75			position_data pos;
76			orientation_data ort;
77			} the_data;
78
79			} node;
80
81
82
83			#endif