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_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 phi, double theta, double psi ){

  // in order of application (see Goldstein)

  ornt[0] = phi;
  ornt[1] = theta;
  ornt[2] = psi;

  // Do I tell atoms about this?

  have_orientation = 1;
}

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

  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 this RigidBody.\n");
      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"
               " this RigidBody.\n");
      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_atoms ){
    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 this RigidBody.");
    return strdup( errMsg );
  }
  
  return NULL;
  
}
Revision:	982
Committed:	Mon Jan 26 21:26:40 2004 UTC (21 years, 3 months ago) by gezelter
File size:	3155 byte(s)
Log Message:	Changed default orientation in BASS to use Euler angles in the following order: phi, theta, psi Removed the ability to set orientation using a unit vector
#	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_atoms = 0;
16	have_extras = 0;
17	}
18
19	RigidBodyStamp::~RigidBodyStamp(){
20	int i;
21
22	if( unhandled != NULL ) delete unhandled;
23
24	if( atoms != NULL ){
25	for( i=0; i<n_atoms; i++ ) delete atoms[i];
26	}
27	}
28
29	void RigidBodyStamp::setPosition( double x, double y, double z ){
30
31	pos[0] = x;
32	pos[1] = y;
33	pos[2] = z;
34
35	// Do I tell atoms about this?
36
37	have_position = 1;
38	}
39
40	void RigidBodyStamp::setOrientation( double phi, double theta, double psi ){
41
42	// in order of application (see Goldstein)
43
44	ornt[0] = phi;
45	ornt[1] = theta;
46	ornt[2] = psi;
47
48	// Do I tell atoms about this?
49
50	have_orientation = 1;
51	}
52
53	char* RigidBodyStamp::assignString( char* lhs, char* rhs ){
54
55	if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
56	else unhandled->add( lhs, rhs );
57	have_extras = 1;
58	return NULL;
59	}
60
61	char* RigidBodyStamp::assignDouble( char* lhs, double rhs ){
62	int i;
63
64	if( !strcmp( lhs, "nAtoms" ) ){
65	n_atoms = (int)rhs;
66
67	if( have_atoms ){
68	sprintf( errMsg,
69	"RigidBodyStamp error, n_atoms already declared"
70	" for this RigidBody.\n");
71	return strdup( errMsg );
72	}
73	have_atoms = 1;
74	atoms = new AtomStamp*[n_atoms];
75	for( i=0; i<n_atoms; i++ ) atoms[i] = NULL;
76	}
77	else {
78	if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
79	else unhandled->add( lhs, rhs );
80	have_extras = 1;
81	}
82	return NULL;
83	}
84
85	char* RigidBodyStamp::assignInt( char* lhs, int rhs ){
86	int i;
87
88	if( !strcmp( lhs, "nAtoms" ) ){
89	n_atoms = rhs;
90
91	if( have_atoms ){
92	sprintf( errMsg,
93	"RigidBodyStamp error, n_atoms already declared for"
94	" this RigidBody.\n");
95	return strdup( errMsg );
96	}
97	have_atoms = 1;
98	atoms = new AtomStamp*[n_atoms];
99	for( i=0; i<n_atoms; i++ ) atoms[i] = NULL;
100	}
101	else {
102	if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
103	else unhandled->add( lhs, rhs );
104	have_extras = 1;
105	}
106	return NULL;
107	}
108
109	char* RigidBodyStamp::addAtom( AtomStamp* the_atom, int atomIndex ){
110
111	if( have_atoms && atomIndex < n_atoms ) atoms[atomIndex] = the_atom;
112	else{
113	if( have_atoms ){
114	sprintf( errMsg, "RigidBodyStamp error, %d out of nAtoms range",
115	atomIndex );
116	return strdup( errMsg );
117	}
118	else return strdup("RigidBodyStamp error, nAtoms not given before"
119	"first atom declaration." );
120	}
121	return NULL;
122	}
123
124	char* RigidBodyStamp::checkMe( void ){
125
126	int i;
127	short int no_atom;
128
129	if( !have_atoms ){
130	return strdup( "RigidBodyStamp error. RigidBody contains no atoms." );
131	}
132
133	no_atom = 0;
134	for( i=0; i<n_atoms; i++ ){
135	if( atoms[i] == NULL ) no_atom = 1;
136	}
137
138	if( no_atom ){
139	sprintf( errMsg,
140	"RigidBodyStamp error. Not all of the atoms were"
141	" declared in this RigidBody.");
142	return strdup( errMsg );
143	}
144
145	return NULL;
146
147	}