src/types/AtomStamp.cpp

 /*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <iostream>

#include "types/AtomStamp.hpp"

AtomStamp::AtomStamp(){
  
  unhandled = NULL;
  have_position = 0;
  have_orientation = 0;
  have_type = 0;
  have_extras = 0;
}

AtomStamp::~AtomStamp(){
  
  if( unhandled != NULL ) delete unhandled;
}

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

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

  have_position = 1;
}

void AtomStamp::setOrientation( double phi, double theta, double psi ){

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

  have_orientation = 1;
}

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

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

char* AtomStamp::assignDouble( char* lhs, double rhs ){
  
  if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
  else unhandled->add( lhs, rhs );
  have_extras = 1;
  return NULL;
}

char* AtomStamp::assignInt( char* lhs, int rhs ){
  
  if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
  else unhandled->add( lhs, rhs );
  have_extras = 1;
  return NULL;
}

char* AtomStamp::checkMe( void ){
  
  if( !have_type ){
    return strdup( "AtomStamp error. Atom was untyped." );
  }
  return NULL;
}
Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File size:	3501 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	1930	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42	gezelter	1490	#include <stdlib.h>
43			#include <stdio.h>
44			#include <string.h>
45			#include <iostream>
46
47	tim	1492	#include "types/AtomStamp.hpp"
48	gezelter	1490
49			AtomStamp::AtomStamp(){
50
51			unhandled = NULL;
52			have_position = 0;
53			have_orientation = 0;
54			have_type = 0;
55			have_extras = 0;
56			}
57
58			AtomStamp::~AtomStamp(){
59
60			if( unhandled != NULL ) delete unhandled;
61			}
62
63			void AtomStamp::setPosition( double x, double y, double z ){
64
65			pos[0] = x;
66			pos[1] = y;
67			pos[2] = z;
68
69			have_position = 1;
70			}
71
72			void AtomStamp::setOrientation( double phi, double theta, double psi ){
73
74			ornt[0] = phi;
75			ornt[1] = theta;
76			ornt[2] = psi;
77
78			have_orientation = 1;
79			}
80
81			char* AtomStamp::assignString( char* lhs, char* rhs ){
82
83			if( !strcmp( lhs, "type" ) ){
84			strcpy( type, rhs );
85			have_type = 1;
86			}
87			else{
88			if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
89			else unhandled->add( lhs, rhs );
90			have_extras = 1;
91			}
92			return NULL;
93			}
94
95			char* AtomStamp::assignDouble( char* lhs, double rhs ){
96
97			if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
98			else unhandled->add( lhs, rhs );
99			have_extras = 1;
100			return NULL;
101			}
102
103			char* AtomStamp::assignInt( char* lhs, int rhs ){
104
105			if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs );
106			else unhandled->add( lhs, rhs );
107			have_extras = 1;
108			return NULL;
109			}
110
111			char* AtomStamp::checkMe( void ){
112
113			if( !have_type ){
114			return strdup( "AtomStamp error. Atom was untyped." );
115			}
116			return NULL;
117			}