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root/group/trunk/OOPSE-4/src/types/Component.cpp
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Comparing trunk/OOPSE-4/src/types/Component.cpp (file contents):
Revision 1492 by tim, Fri Sep 24 16:27:58 2004 UTC vs.
Revision 3173 by gezelter, Fri Jul 13 18:10:52 2007 UTC

# Line 1 | Line 1
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;
11 <  have_nMol = 0;
12 <  have_molFraction = 0;
13 <  have_start_array = 0;
14 < }
15 <
16 < Component::~Component(){
17 <  
18 <  if( start_array != NULL ) free( start_array );
19 < }
20 <
21 < int Component::assignString( char* lhs, char* rhs, char** err ){
22 <  
23 <  char myErr[1000];
24 <
25 <
26 <  if( !strcmp( lhs, "type" ) ){
27 <    strcpy( type, rhs );
28 <    have_type = 1;
48 > namespace oopse {
49 >  Component::Component() : moleculeStamp_(NULL) {
50 >    DefineParameter(Type, "type");
51 >    DefineParameter(NMol, "nMol");
52    }
30 –
31 –  else{
32 –    sprintf(myErr, "Invalid assignment type for Component: %s = %s\n", lhs, rhs);
33 –    *err = strdup(myErr);
34 –    return 0;
35 –  }
36 –
37 –  return 1;
38 – }
39 –
40 – int Component::assignInt( char* lhs, int rhs, char** err ){
53    
54 <  char myErr[1000];
43 <
44 <  if( !strcmp( lhs, "nMol" ) ){
45 <    nMol = rhs;
46 <    have_nMol = 1;
54 >  Component::~Component() {    
55    }
48 –
49 –  else if( !strcmp( lhs, "molFraction" ) ){
50 –    if( rhs > 1 || rhs < 0 ){
51 –      sprintf(myErr,"Component error. %d is an invalid molFraction. It must lie between 0 and 1\n",rhs);
52 –      *err = strdup(myErr);
53 –      return 0;
54 –    }
55 –    molFraction = rhs;
56 –    have_molFraction = 1;
57 –  }
58 –
59 –  else{
60 –    sprintf(myErr, "Invalid assignment type for Component: %s = %d\n", lhs, rhs);
61 –    *err = strdup(myErr);
62 –    return 0;
63 –  }
64 –
65 –  return 1;
66 – }
67 –
68 – int Component::assignDouble( char* lhs, double rhs, char** err ){
69 –
70 –  char myErr[1000];
71 –
72 –  if( !strcmp( lhs, "molFraction" ) ){
73 –    if( rhs > 1 || rhs < 0 ){
74 –      sprintf(myErr,"Component error. %lf is an invalid molFraction. It must lie between 0 and 1\n",rhs);
75 –      *err = strdup(myErr);
76 –      return 0;
77 –    }
78 –    molFraction = rhs;
79 –    have_molFraction = 1;
80 –  }
81 –
82 –  else if( !strcmp( lhs, "nMol" ) ){
83 –    nMol = (int) rhs;
84 –    have_nMol = 1;
85 –  }
56    
57 <  else{
58 <    sprintf(myErr, "Invalid assignment type for Component: %s = %lf\n", lhs, rhs);
59 <    *err = strdup(myErr);
90 <    return 0;
57 >  void Component::validate() {
58 >    CheckParameter(Type, isNotEmpty());
59 >    CheckParameter(NMol, isPositive());
60    }
92 –
93 –  return 1;
94 – }
95 –
96 – void Component::startIndex( int* the_start_array, int n_elements ){
61    
62 <  start_array = the_start_array;
63 <  n_start = n_elements;
64 <  have_start_array = 1;
65 < }
66 <
67 < char* Component::checkMe( void ){
68 <  
69 <  if( !have_type ){
70 <    return strdup( "type was not identified for the Component." );
62 >  bool Component::findMoleculeStamp(const std::map<std::string, MoleculeStamp*>& molStamps) {
63 >    bool ret = false;
64 >    std::map<std::string, MoleculeStamp*>::const_iterator i;
65 >    i = molStamps.find(getType());
66 >    if (i != molStamps.end()) {
67 >      moleculeStamp_ = i->second;
68 >      ret = true;
69 >    }    
70 >    return ret;
71    }
108 –
109 –  return NULL;
72   }

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