1 |
/* |
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 |
#include <iostream> |
43 |
#include <stdlib.h> |
44 |
#include <string.h> |
45 |
|
46 |
#include "types/Component.hpp" |
47 |
|
48 |
Component::Component(){ |
49 |
|
50 |
start_array = NULL; |
51 |
have_type = 0; |
52 |
have_nMol = 0; |
53 |
have_molFraction = 0; |
54 |
have_start_array = 0; |
55 |
} |
56 |
|
57 |
Component::~Component(){ |
58 |
|
59 |
if( start_array != NULL ) free( start_array ); |
60 |
} |
61 |
|
62 |
int Component::assignString( char* lhs, char* rhs, char** err ){ |
63 |
|
64 |
char myErr[1000]; |
65 |
|
66 |
|
67 |
if( !strcmp( lhs, "type" ) ){ |
68 |
strcpy( type, rhs ); |
69 |
have_type = 1; |
70 |
} |
71 |
|
72 |
else{ |
73 |
sprintf(myErr, "Invalid assignment type for Component: %s = %s\n", lhs, rhs); |
74 |
*err = strdup(myErr); |
75 |
return 0; |
76 |
} |
77 |
|
78 |
return 1; |
79 |
} |
80 |
|
81 |
int Component::assignInt( char* lhs, int rhs, char** err ){ |
82 |
|
83 |
char myErr[1000]; |
84 |
|
85 |
if( !strcmp( lhs, "nMol" ) ){ |
86 |
nMol = rhs; |
87 |
have_nMol = 1; |
88 |
} |
89 |
|
90 |
else if( !strcmp( lhs, "molFraction" ) ){ |
91 |
if( rhs > 1 || rhs < 0 ){ |
92 |
sprintf(myErr,"Component error. %d is an invalid molFraction. It must lie between 0 and 1\n",rhs); |
93 |
*err = strdup(myErr); |
94 |
return 0; |
95 |
} |
96 |
molFraction = rhs; |
97 |
have_molFraction = 1; |
98 |
} |
99 |
|
100 |
else{ |
101 |
sprintf(myErr, "Invalid assignment type for Component: %s = %d\n", lhs, rhs); |
102 |
*err = strdup(myErr); |
103 |
return 0; |
104 |
} |
105 |
|
106 |
return 1; |
107 |
} |
108 |
|
109 |
int Component::assignDouble( char* lhs, double rhs, char** err ){ |
110 |
|
111 |
char myErr[1000]; |
112 |
|
113 |
if( !strcmp( lhs, "molFraction" ) ){ |
114 |
if( rhs > 1 || rhs < 0 ){ |
115 |
sprintf(myErr,"Component error. %lf is an invalid molFraction. It must lie between 0 and 1\n",rhs); |
116 |
*err = strdup(myErr); |
117 |
return 0; |
118 |
} |
119 |
molFraction = rhs; |
120 |
have_molFraction = 1; |
121 |
} |
122 |
|
123 |
else if( !strcmp( lhs, "nMol" ) ){ |
124 |
nMol = (int) rhs; |
125 |
have_nMol = 1; |
126 |
} |
127 |
|
128 |
else{ |
129 |
sprintf(myErr, "Invalid assignment type for Component: %s = %lf\n", lhs, rhs); |
130 |
*err = strdup(myErr); |
131 |
return 0; |
132 |
} |
133 |
|
134 |
return 1; |
135 |
} |
136 |
|
137 |
void Component::startIndex( int* the_start_array, int n_elements ){ |
138 |
|
139 |
start_array = the_start_array; |
140 |
n_start = n_elements; |
141 |
have_start_array = 1; |
142 |
} |
143 |
|
144 |
char* Component::checkMe( void ){ |
145 |
|
146 |
if( !have_type ){ |
147 |
return strdup( "type was not identified for the Component." ); |
148 |
} |
149 |
|
150 |
return NULL; |
151 |
} |