OOPSE/libBASS/RigidBodyStamp.cpp

#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <iostream>

#include "RigidBodyStamp.hpp"

char RigidBodyStamp::errMsg[500];

RigidBodyStamp::RigidBodyStamp(){
  
  unhandled = NULL;
  have_position = 0;
  have_orientation = 0;
  have_name = 0;
  have_atoms = 0;
  have_extras = 0;
}

RigidBodyStamp::~RigidBodyStamp(){
  int i;
  
  if( unhandled != NULL ) delete unhandled;

  if( atoms != NULL ){
    for( i=0; i<n_atoms; i++ ) delete atoms[i];
  }
}

void RigidBodyStamp::setPosition( double x, double y, double z ){

  pos[0] = x;
  pos[1] = y;
  pos[2] = z;

  // Do I tell atoms about this?

  have_position = 1;
}

void RigidBodyStamp::setOrientation( double x, double y, double z ){

  ornt[0] = x;
  ornt[1] = y;
  ornt[2] = z;

  // Do I tell atoms about this?

  have_orientation = 1;
}

char* RigidBodyStamp::assignString( char* lhs, char* rhs ){

  if( !strcmp( lhs, "name" ) ){
    strcpy( name, rhs );
    have_name = 1;
  }
  else{
    if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
    else unhandled->add( lhs, rhs );
    have_extras = 1;
  }
  return NULL;
}

char* RigidBodyStamp::assignDouble( char* lhs, double rhs ){
  int i;

  if( !strcmp( lhs, "nAtoms" ) ){
    n_atoms = (int)rhs;

    if( have_atoms ){
      sprintf( errMsg,
               "RigidBodyStamp error, n_atoms already declared"
               "for RigidBody: %s\n",
               name);
      return strdup( errMsg );
    }
    have_atoms = 1;
    atoms = new AtomStamp*[n_atoms];
    for( i=0; i<n_atoms; i++ ) atoms[i] = NULL;
  } 
  else {
    if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
    else unhandled->add( lhs, rhs );
    have_extras = 1;
  }
  return NULL;
}

char* RigidBodyStamp::assignInt( char* lhs, int rhs ){
  int i;

  if( !strcmp( lhs, "nAtoms" ) ){
    n_atoms = rhs;

    if( have_atoms ){
      sprintf( errMsg,
               "RigidBodyStamp error, n_atoms already declared for"
               " RigidBody: %s\n",
               name);
      return strdup( errMsg );
    }
    have_atoms = 1;
    atoms = new AtomStamp*[n_atoms];
    for( i=0; i<n_atoms; i++ ) atoms[i] = NULL;
  }
  else {  
    if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
    else unhandled->add( lhs, rhs );
    have_extras = 1;
  }
  return NULL;
}

char* RigidBodyStamp::addAtom( AtomStamp* the_atom, int atomIndex ){
  
  if( have_atoms && atomIndex < n_atoms ) atoms[atomIndex] = the_atom;
  else{
    if( have_atoms ){
      sprintf( errMsg, "RigidBodyStamp error, %d out of nAtoms range",
               atomIndex );
      return strdup( errMsg );
    }
    else return strdup("RigidBodyStamp error, nAtoms not given before"
                       "first atom declaration." );
  }
  return NULL;
}

char* RigidBodyStamp::checkMe( void ){

  int i;
  short int no_atom;
  
  if( !have_name || !have_atoms ){
    if( !have_name ) return strdup( "RigidBodyStamp error. RigidBody's name"
                                    " was not given.\n" );
    else return strdup( "RigidBodyStamp error. RigidBody contains no atoms." );
  }
  
  no_atom = 0;
  for( i=0; i<n_atoms; i++ ){
    if( atoms[i] == NULL ) no_atom = 1;
  }
  
  if( no_atom ){
    sprintf( errMsg,
             "RigidBodyStamp error. Not all of the atoms were"
             " declared in RigidBody \"%s\".\n", name );
    return strdup( errMsg );
  }
  
  return NULL;
  
}
Revision:	957
Committed:	Mon Jan 19 16:08:21 2004 UTC (21 years, 9 months ago) by gezelter
File size:	3411 byte(s)
Log Message:	BASS changes to add RigidBodies and LJrcut
#	Content
1	#include <stdlib.h>
2	#include <stdio.h>
3	#include <string.h>
4	#include <iostream>
5
6	#include "RigidBodyStamp.hpp"
7
8	char RigidBodyStamp::errMsg[500];
9
10	RigidBodyStamp::RigidBodyStamp(){
11
12	unhandled = NULL;
13	have_position = 0;
14	have_orientation = 0;
15	have_name = 0;
16	have_atoms = 0;
17	have_extras = 0;
18	}
19
20	RigidBodyStamp::~RigidBodyStamp(){
21	int i;
22
23	if( unhandled != NULL ) delete unhandled;
24
25	if( atoms != NULL ){
26	for( i=0; i<n_atoms; i++ ) delete atoms[i];
27	}
28	}
29
30	void RigidBodyStamp::setPosition( double x, double y, double z ){
31
32	pos[0] = x;
33	pos[1] = y;
34	pos[2] = z;
35
36	// Do I tell atoms about this?
37
38	have_position = 1;
39	}
40
41	void RigidBodyStamp::setOrientation( double x, double y, double z ){
42
43	ornt[0] = x;
44	ornt[1] = y;
45	ornt[2] = z;
46
47	// Do I tell atoms about this?
48
49	have_orientation = 1;
50	}
51
52	char* RigidBodyStamp::assignString( char* lhs, char* rhs ){
53
54	if( !strcmp( lhs, "name" ) ){
55	strcpy( name, rhs );
56	have_name = 1;
57	}
58	else{
59	if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
60	else unhandled->add( lhs, rhs );
61	have_extras = 1;
62	}
63	return NULL;
64	}
65
66	char* RigidBodyStamp::assignDouble( char* lhs, double rhs ){
67	int i;
68
69	if( !strcmp( lhs, "nAtoms" ) ){
70	n_atoms = (int)rhs;
71
72	if( have_atoms ){
73	sprintf( errMsg,
74	"RigidBodyStamp error, n_atoms already declared"
75	"for RigidBody: %s\n",
76	name);
77	return strdup( errMsg );
78	}
79	have_atoms = 1;
80	atoms = new AtomStamp*[n_atoms];
81	for( i=0; i<n_atoms; i++ ) atoms[i] = NULL;
82	}
83	else {
84	if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
85	else unhandled->add( lhs, rhs );
86	have_extras = 1;
87	}
88	return NULL;
89	}
90
91	char* RigidBodyStamp::assignInt( char* lhs, int rhs ){
92	int i;
93
94	if( !strcmp( lhs, "nAtoms" ) ){
95	n_atoms = rhs;
96
97	if( have_atoms ){
98	sprintf( errMsg,
99	"RigidBodyStamp error, n_atoms already declared for"
100	" RigidBody: %s\n",
101	name);
102	return strdup( errMsg );
103	}
104	have_atoms = 1;
105	atoms = new AtomStamp*[n_atoms];
106	for( i=0; i<n_atoms; i++ ) atoms[i] = NULL;
107	}
108	else {
109	if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
110	else unhandled->add( lhs, rhs );
111	have_extras = 1;
112	}
113	return NULL;
114	}
115
116	char* RigidBodyStamp::addAtom( AtomStamp* the_atom, int atomIndex ){
117
118	if( have_atoms && atomIndex < n_atoms ) atoms[atomIndex] = the_atom;
119	else{
120	if( have_atoms ){
121	sprintf( errMsg, "RigidBodyStamp error, %d out of nAtoms range",
122	atomIndex );
123	return strdup( errMsg );
124	}
125	else return strdup("RigidBodyStamp error, nAtoms not given before"
126	"first atom declaration." );
127	}
128	return NULL;
129	}
130
131	char* RigidBodyStamp::checkMe( void ){
132
133	int i;
134	short int no_atom;
135
136	if( !have_name \|\| !have_atoms ){
137	if( !have_name ) return strdup( "RigidBodyStamp error. RigidBody's name"
138	" was not given.\n" );
139	else return strdup( "RigidBodyStamp error. RigidBody contains no atoms." );
140	}
141
142	no_atom = 0;
143	for( i=0; i<n_atoms; i++ ){
144	if( atoms[i] == NULL ) no_atom = 1;
145	}
146
147	if( no_atom ){
148	sprintf( errMsg,
149	"RigidBodyStamp error. Not all of the atoms were"
150	" declared in RigidBody \"%s\".\n", name );
151	return strdup( errMsg );
152	}
153
154	return NULL;
155
156	}