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caught up with the shared code from KDS

This commit is contained in:
Daniel Russel 2007-06-15 20:52:11 +00:00
parent 2f35c55283
commit 024cca3979
3 changed files with 13 additions and 11 deletions
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14
PDB/include/CGAL/PDB/Model.h
View File

@ -34,6 +34,7 @@ class PDB;
You can iterator through the chains and soon the heterogens.
*/
class Model {
typedef Model This;
friend class PDB;
CGAL_SMALL_MAP_VALUE_TYPE(Model_vt, CGAL::Label<Model>, Chain, chain);
@ -76,6 +77,7 @@ public:
//! \cond
class Hetatom_data {
typedef Hetatom_data This;
public:
Hetatom_data(const char *rnm,
const char *anm, int rn, char ch): resname_(rnm),
@ -83,15 +85,15 @@ public:
rnum_(rn), chain_(ch){
}
Hetatom_data(){}
CGAL_GETNR( char*, molecule_name, return resname_.c_str())
CGAL_GETNR( char*, molecule_name, return resname_.c_str());
CGAL_GETNR( char*, atom_name, return atomname_.c_str())
CGAL_GETNR( char*, atom_name, return atomname_.c_str());
CGAL_GETNR(int, molecule_number, return rnum_)
CGAL_GETNR(int, molecule_number, return rnum_);
CGAL_GETNR(Chain_key, chain, return chain_)
CGAL_COMPARISONS2(Hetatom_data, rnum_, chain_)
CGAL_GETNR(Chain_key, chain, return chain_);
CGAL_COMPARISONS2(rnum_, chain_);
protected:
std::string resname_;

1
PDB/include/CGAL/PDB/basic.h
View File

@ -2,6 +2,7 @@
#define CGAL_PDB_BASIC_H
#include <CGAL/basic.h>
#include <CGAL/Tools/utility_macros.h>
#include <CGAL/Tools/Log.h>
#define CGAL_PDB_BEGIN_NAMESPACE CGAL_BEGIN_NAMESPACE namespace PDB{
#define CGAL_PDB_END_NAMESPACE CGAL_END_NAMESPACE }

9
PDB/test/PDB/check_pdb.cpp
View File

@ -25,7 +25,6 @@
#include <CGAL/Exact_predicates_inexact_constructions_kernel.h>
#include <CGAL/Regular_triangulation_euclidean_traits_3.h>
#include <CGAL/Tools/Log.h>
#include "check_equal.h"
@ -53,8 +52,8 @@ int main(int , char *[]){
unsigned int nb= std::distance(m.bonds_begin(), m.bonds_end());
std::cout << "There are " << nb << " bonds" << std::endl;
CGAL_assert_equal(na, 1059);
CGAL_assert_equal(nb, 1062);
CGAL_assertion(na==1059);
CGAL_assertion(nb==1062);
unsigned int totaL_atoms=0;
unsigned int total_bonds=0;
@ -65,8 +64,8 @@ int main(int , char *[]){
totaL_atoms += std::distance(it->chain().atoms_begin(), it->chain().atoms_end());
total_bonds += std::distance(it->chain().bonds_begin(), it->chain().bonds_end());
}
CGAL_assert_equal(std::distance(m.atoms_begin(), m.atoms_end()), totaL_atoms);
CGAL_assert_equal(std::distance(m.bonds_begin(), m.bonds_end()), total_bonds);
CGAL_assertion(std::distance(m.atoms_begin(), m.atoms_end()) == totaL_atoms);
CGAL_assertion(std::distance(m.bonds_begin(), m.bonds_end()) == total_bonds);
}
p.write(of);