// -------------------------------------------------------------------------- //
//
void Test_Configuration::testMatchLists()
{
// Setup a configuration.
std::vector< std::vector<double> > basis(3, std::vector<double>(3,0.0));
basis[1][0] = 0.25;
basis[1][1] = 0.25;
basis[1][2] = 0.25;
basis[2][0] = 0.75;
basis[2][1] = 0.75;
basis[2][2] = 0.75;
std::vector<int> basis_sites(3);
basis_sites[0] = 0;
basis_sites[1] = 1;
basis_sites[2] = 2;
std::vector<std::string> basis_elements(3);
basis_elements[0] = "A";
basis_elements[1] = "B";
basis_elements[2] = "B";
// Make a 37x18x19 structure.
const int nI = 37;
const int nJ = 18;
const int nK = 19;
const int nB = 3;
// Coordinates and elements.
std::vector<std::vector<double> > coordinates;
std::vector<std::string> elements;
for (int i = 0; i < nI; ++i)
{
for (int j = 0; j < nJ; ++j)
{
for (int k = 0; k < nK; ++k)
{
for (int b = 0; b < nB; ++b)
{
std::vector<double> c(3);
c[0] = i + basis[b][0];
c[1] = j + basis[b][1];
c[2] = k + basis[b][2];
coordinates.push_back(c);
elements.push_back(basis_elements[b]);
}
}
}
}
elements[0] = "V";
elements[216] = "V";
elements[1434] = "V";
elements[2101] = "V";
// Possible types.
std::map<std::string, int> possible_types;
possible_types["*"] = 0;
possible_types["A"] = 1;
possible_types["B"] = 2;
possible_types["V"] = 3;
// Setup the configuration.
Configuration configuration(coordinates, elements, possible_types);
// Setup the lattice map.
std::vector<int> repetitions(3);
repetitions[0] = nI;
repetitions[1] = nJ;
repetitions[2] = nK;
std::vector<bool> periodicity(3, true);
LatticeMap lattice_map(nB, repetitions, periodicity);
// Try to access the match lists before initialization. They should be
// empty.
CPPUNIT_ASSERT( configuration.minimalMatchList(10).empty() );
CPPUNIT_ASSERT( configuration.minimalMatchList(2101).empty() );
CPPUNIT_ASSERT( configuration.minimalMatchList(1434).empty() );
// Init the match lists.
configuration.initMatchLists(lattice_map, 1);
// This did something.
CPPUNIT_ASSERT( !configuration.minimalMatchList(10).empty() );
CPPUNIT_ASSERT( !configuration.minimalMatchList(2101).empty() );
CPPUNIT_ASSERT( !configuration.minimalMatchList(1434).empty() );
// Get the match list the hard way.
const std::vector<MinimalMatchListEntry> ref_1434 = \
configuration.minimalMatchList( 1434,
lattice_map.neighbourIndices(1434),
lattice_map);
// Check the size.
CPPUNIT_ASSERT_EQUAL( static_cast<int>(ref_1434.size()),
static_cast<int>(configuration.minimalMatchList(1434).size()) );
// Check the values.
for (size_t i = 0; i < ref_1434.size(); ++i)
{
CPPUNIT_ASSERT_EQUAL( ref_1434[i].match_type,
configuration.minimalMatchList(1434)[i].match_type );
CPPUNIT_ASSERT_EQUAL( ref_1434[i].update_type,
configuration.minimalMatchList(1434)[i].update_type );
CPPUNIT_ASSERT_EQUAL( ref_1434[i].index,
configuration.minimalMatchList(1434)[i].index );
CPPUNIT_ASSERT_DOUBLES_EQUAL( ref_1434[i].distance,
configuration.minimalMatchList(1434)[i].distance,
1.0e-14 );
CPPUNIT_ASSERT_DOUBLES_EQUAL( ref_1434[i].coordinate.x(),
configuration.minimalMatchList(1434)[i].coordinate.x(),
1.0e-14 );
CPPUNIT_ASSERT_DOUBLES_EQUAL( ref_1434[i].coordinate.y(),
configuration.minimalMatchList(1434)[i].coordinate.y(),
1.0e-14 );
CPPUNIT_ASSERT_DOUBLES_EQUAL( ref_1434[i].coordinate.z(),
configuration.minimalMatchList(1434)[i].coordinate.z(),
1.0e-14 );
}
// Setup a process that changes V to B.
// Get a process that finds a V between two B and turns one of
// the Bs into an A.
std::vector<std::string> process_elements1(3);
process_elements1[0] = "V";
process_elements1[1] = "B";
process_elements1[2] = "B";
std::vector<std::string> process_elements2(3);
process_elements2[0] = "B";
process_elements2[1] = "A";
process_elements2[2] = "B";
std::vector<std::vector<double> > process_coordinates(3, std::vector<double>(3, 0.0));
process_coordinates[1][0] = -0.25;
process_coordinates[1][1] = -0.25;
process_coordinates[1][2] = -0.25;
process_coordinates[2][0] = 0.25;
process_coordinates[2][1] = 0.25;
process_coordinates[2][2] = 0.25;
const double rate = 13.7;
Configuration c1(process_coordinates, process_elements1, possible_types);
Configuration c2(process_coordinates, process_elements2, possible_types);
Process p(c1, c2, rate, basis_sites);
// Now, add index 1434 to the process.
// We know by construction that these match.
p.addSite(1434, 0.0);
// For site 1434
// 350 changes from 1 to 0
// 1434 changes from 2 to 1
// All other must remain unchanged.
CPPUNIT_ASSERT_EQUAL( configuration.types()[1434], 3 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[350], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[1433], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[349], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[351], 1 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[2517], 1 );
// Peform the process.
configuration.performProcess(p, 1434);
// Check that the types were correctly updated.
CPPUNIT_ASSERT_EQUAL( configuration.types()[1434], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[350], 1 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[1433], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[349], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[351], 1 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[2517], 1 );
// Check that updating the matchlist gets us the correct values.
configuration.updateMatchList(1434);
// Reference.
const std::vector<MinimalMatchListEntry> ref2_1434 = \
configuration.minimalMatchList( 1434,
lattice_map.neighbourIndices(1434),
lattice_map);
// Check the size.
CPPUNIT_ASSERT_EQUAL( static_cast<int>(ref2_1434.size()),
static_cast<int>(configuration.minimalMatchList(1434).size()) );
// Check the values.
for (size_t i = 0; i < ref2_1434.size(); ++i)
{
CPPUNIT_ASSERT_EQUAL( ref2_1434[i].match_type,
configuration.minimalMatchList(1434)[i].match_type );
CPPUNIT_ASSERT_EQUAL( ref2_1434[i].update_type,
configuration.minimalMatchList(1434)[i].update_type );
CPPUNIT_ASSERT_EQUAL( ref2_1434[i].index,
configuration.minimalMatchList(1434)[i].index );
CPPUNIT_ASSERT_DOUBLES_EQUAL( ref2_1434[i].distance,
configuration.minimalMatchList(1434)[i].distance,
1.0e-14 );
CPPUNIT_ASSERT_DOUBLES_EQUAL( ref2_1434[i].coordinate.x(),
configuration.minimalMatchList(1434)[i].coordinate.x(),
1.0e-14 );
CPPUNIT_ASSERT_DOUBLES_EQUAL( ref2_1434[i].coordinate.y(),
configuration.minimalMatchList(1434)[i].coordinate.y(),
1.0e-14 );
CPPUNIT_ASSERT_DOUBLES_EQUAL( ref2_1434[i].coordinate.z(),
configuration.minimalMatchList(1434)[i].coordinate.z(),
1.0e-14 );
}
}
// -------------------------------------------------------------------------- //
//
void Test_Configuration::testPerformProcess()
{
// Setup a realistic system.
std::vector< std::vector<double> > basis(3, std::vector<double>(3,0.0));
basis[1][0] = 0.25;
basis[1][1] = 0.25;
basis[1][2] = 0.25;
basis[2][0] = 0.75;
basis[2][1] = 0.75;
basis[2][2] = 0.75;
std::vector<int> basis_sites(3);
basis_sites[0] = 0;
basis_sites[1] = 1;
basis_sites[2] = 2;
std::vector<std::string> basis_elements(3);
basis_elements[0] = "A";
basis_elements[1] = "B";
basis_elements[2] = "B";
// Make a 37x18x19 structure.
const int nI = 37;
const int nJ = 18;
const int nK = 19;
const int nB = 3;
// Coordinates and elements.
std::vector<std::vector<double> > coordinates;
std::vector<std::string> elements;
for (int i = 0; i < nI; ++i)
{
for (int j = 0; j < nJ; ++j)
{
for (int k = 0; k < nK; ++k)
{
for (int b = 0; b < nB; ++b)
{
std::vector<double> c(3);
c[0] = i + basis[b][0];
c[1] = j + basis[b][1];
c[2] = k + basis[b][2];
coordinates.push_back(c);
elements.push_back(basis_elements[b]);
}
}
}
}
elements[0] = "V";
elements[216] = "V"; // These affects process 0,1 and 3
elements[1434] = "V";
elements[2101] = "V"; // This affects process 0,1 and 2
// Possible types.
std::map<std::string, int> possible_types;
possible_types["*"] = 0;
possible_types["A"] = 1;
possible_types["B"] = 2;
possible_types["V"] = 3;
// Setup the configuration.
Configuration configuration(coordinates, elements, possible_types);
// Setup the lattice map.
std::vector<int> repetitions(3);
repetitions[0] = nI;
repetitions[1] = nJ;
repetitions[2] = nK;
std::vector<bool> periodicity(3, true);
LatticeMap lattice_map(nB, repetitions, periodicity);
// Init the match lists.
configuration.initMatchLists(lattice_map, 1);
// Get a process that finds a V between two B and turns one of
// the Bs into an A.
std::vector<std::string> process_elements1(3);
process_elements1[0] = "V";
process_elements1[1] = "B";
process_elements1[2] = "B";
std::vector<std::string> process_elements2(3);
process_elements2[0] = "B";
process_elements2[1] = "A";
process_elements2[2] = "B";
std::vector<std::vector<double> > process_coordinates(3, std::vector<double>(3, 0.0));
process_coordinates[1][0] = -0.25;
process_coordinates[1][1] = -0.25;
process_coordinates[1][2] = -0.25;
process_coordinates[2][0] = 0.25;
process_coordinates[2][1] = 0.25;
process_coordinates[2][2] = 0.25;
const double rate = 13.7;
Configuration c1(process_coordinates, process_elements1, possible_types);
Configuration c2(process_coordinates, process_elements2, possible_types);
Process p(c1, c2, rate, basis_sites);
// Now, add index 1434 to the process.
// We know by construction that these match.
p.addSite(1434, 0.0);
// For site 1434
// 350 changes from 1 to 0
// 1434 changes from 2 to 1
// All other must remain unchanged.
CPPUNIT_ASSERT_EQUAL( configuration.types()[1434], 3 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[350], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[1433], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[349], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[351], 1 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[2517], 1 );
// Peform the process.
configuration.performProcess(p, 1434);
// Check that the types were correctly updated.
CPPUNIT_ASSERT_EQUAL( configuration.types()[1434], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[350], 1 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[1433], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[349], 2 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[351], 1 );
CPPUNIT_ASSERT_EQUAL( configuration.types()[2517], 1 );
// Check that the correct indices were added to the list of affected.
const std::vector<int> affected = p.affectedIndices();
CPPUNIT_ASSERT_EQUAL( affected[0], 1434 );
CPPUNIT_ASSERT_EQUAL( affected[1], 350 );
}
// -------------------------------------------------------------------------- //
//
void Test_Hash::testHashCustomRateInput()
{
// Setup a configuration and a process.
// -----------------------------------------------------------------------
// Setup a valid configuration.
std::vector<std::vector<double> > coords(2, std::vector<double>(3, 0.0));
// One cell with two atoms.
coords[0][0] = 0.0;
coords[0][1] = 0.0;
coords[0][2] = 0.0;
coords[1][0] = 0.5;
coords[1][1] = 0.3;
coords[1][2] = 0.1;
// Setup elements.
std::vector<std::vector<std::string> > elements(2);
elements[0] = std::vector<std::string>(1,"A");
elements[1] = std::vector<std::string>(1,"B");
// Setup the mapping from element to integer.
std::map<std::string, int> possible_types;
possible_types["*"] = 0;
possible_types["A"] = 1;
possible_types["B"] = 2;
possible_types["C"] = 3;
possible_types["D"] = 4;
possible_types["E"] = 5;
possible_types["F"] = 6;
// Construct the configuration.
Configuration config(coords, elements, possible_types);
// Setup a non periodic cooresponding lattice map.
const std::vector<int> repetitions(3, 1);
const std::vector<bool> periodicity(3, false);
const int basis = 2;
std::vector<int> basis_sites;
basis_sites.push_back(1);
basis_sites.push_back(0);
LatticeMap lattice_map(basis, repetitions, periodicity);
config.initMatchLists(lattice_map, 13);
// Construct a process that should match the second index.
// Setup the two configurations.
std::vector<std::vector<std::string> > elements1;
elements1.push_back(std::vector<std::string>(1,"B"));
elements1.push_back(std::vector<std::string>(1,"A"));
std::vector<std::vector<std::string> > elements2;
elements2.push_back(std::vector<std::string>(1,"C"));
elements2.push_back(std::vector<std::string>(1,"A"));
// Setup coordinates.
std::vector<std::vector<double> > process_coords(2,std::vector<double>(3,0.0));
process_coords[1][0] = -0.5;
process_coords[1][1] = -0.5;
process_coords[1][2] = -0.5;
// The configurations.
const Configuration config1(process_coords, elements1, possible_types);
const Configuration config2(process_coords, elements2, possible_types);
// Construct the process with a random rate.
seedRandom(19, true);
const double rate = 13.7*randomDouble01();
const CustomRateProcess process1(config1, config2, rate, basis_sites, 12.0, std::vector<int>(0), std::vector<Coordinate>(0), 917);
const CustomRateProcess process2(config1, config2, rate, basis_sites, 12.0, std::vector<int>(0), std::vector<Coordinate>(0), 916);
int index;
// -----------------------------------------------------------------------
{
// Get the hash.
index = 1;
const unsigned long int hash1 = hashCustomRateInput(index, process1, config);
const unsigned long int ref1 = 18009609292013583759u;
CPPUNIT_ASSERT_EQUAL(hash1, ref1);
// Get the hash.
index = 0;
const unsigned long int hash0 = hashCustomRateInput(index, process1, config);
const unsigned long int ref0 = 4224368175550234772u;
CPPUNIT_ASSERT_EQUAL(hash0, ref0);
}
{
// Check against another process that differs in the process number.
index = 1;
const unsigned long int hash1 = hashCustomRateInput(index, process2, config);
const unsigned long int ref1 = 4824710481459367137u;
CPPUNIT_ASSERT_EQUAL(hash1, ref1);
index = 0;
const unsigned long int hash0 = hashCustomRateInput(index, process2, config);
const unsigned long int ref0 = 17780468236463825071u;
CPPUNIT_ASSERT_EQUAL(hash0, ref0);
}
// Check performance.
if (false)
{
double t1 = cpu_time();
unsigned long int hash_loop;
for (int i = 0; i < 10000000; ++i)
{
hash_loop = hashCustomRateInput(index, process2, config);
}
double t2 = cpu_time();
// Printout to avoid optimization.
printf("hash0 %lx\n %e", hash_loop, (t2-t1)/10000000);
}
}
