attemptRandomStep()
{
double step_x, step_y, step_z;
double metropolis;
step_x = (rnd()-.5) * step_size_factor;
step_y = (rnd()-.5) * step_size_factor;
step_z = (rnd()-.5) * step_size_factor;
// energy = new_energy;
energy = calculateEnergy();
test_x += step_x;
test_y += step_y;
test_z += step_z;
new_energy = calculateEnergy();
if ((new_energy < energy) || (rnd() < exp(-(new_energy-energy)*beta)))
{
successes++;
return;
}
else
{
test_x-=step_x;
test_y-=step_y;
test_z-=step_z;
new_energy=energy;
}
}
void MonteCarlo::monteCarloAlgorithm() {
logg("start monteCarlo algorithm...");
Time st(boost::posix_time::microsec_clock::local_time());
calculateEnergy();
vector<cell*> listCells;
for (int i = 0; i < 100; i++) {
copySpaces(oldstate, cells);
fillList(&listCells, cells);
//cout<<listCells.size()<<endl;
if(listCells.size()>0){
executeList(&listCells,cells,oldstate);
}
manager->run();
manager->join_all();
listCells.clear();
}
Time end(boost::posix_time::microsec_clock::local_time());
TimeDuraction d = end - st;
duraction = d.total_milliseconds();
loggTime("time execution montecarlo algorithm: ",duraction);
saveToFile();
//drawSpace();
}
//need to make a proper evaluation function
//get the best CPG function, delete the rest of CPGs and clear the m_birdCPGs array
void BirdOptimizer::evaluateCurrentGenerationBirds() {
m_perturb_scaler = btExp(-btPow(((m_numGeneration - 1) * 2.8f/50.f + 1.5f), 1.2f));
if (m_numGeneration == 0)
return;
//choose the best CPG
float minEnergy = FLT_MAX;
int minIndex = -1;
for (int ii = 0; ii < m_birdTrajectoryData.size(); ++ii) {
float energy =
calculateTimeToHitGround(m_birdTrajectoryData[ii])
+ calculateTotalUpTime(m_birdTrajectoryData[ii])
+ calculateEnergy(m_birdTrajectoryData[ii])/1500.0;
std::cout << "\tenergy: " << energy << std::endl;
if (energy < minEnergy)
{
minEnergy = energy;
minIndex = ii;
}
}
std::cout << "---GENERATION: " << m_numGeneration << " :: "
<< "min_energy: " << minEnergy
<< ", index: " << minIndex
<< ", scaler: " << m_perturb_scaler
<< std::endl;
m_currentBestInfo = m_birdInfos[minIndex];
// Save bird configuration.
proto::BirdOptimizerResult* result = m_result_data.add_result();
result->set_cum_energy(minEnergy);
result->mutable_bird()->CopyFrom(*m_birdInfos[minIndex]);
{
std::ofstream ofs("C:\\Users\\k\\bird_data.pbdata", std::ios::out | std::ios::trunc | std::ios::binary);
ofs << m_result_data.SerializeAsString();
}
{
std::ofstream ofs("C:\\Users\\k\\bird_data.txt", std::ios::out | std::ios::trunc);
ofs << m_result_data.DebugString();
}
for (int ii = 0; ii < m_birdTrajectoryData.size(); ++ii) {
delete m_birdTrajectoryData[ii];
}
m_birdTrajectoryData.clear();
for (int ii = 0; ii < m_birdInfos.size(); ii++) {
if (m_birdInfos[ii] == m_currentBestInfo) continue;
delete m_birdInfos[ii];
}
m_birdInfos.clear();
}
void *ThreadMain(void *passval) {
Trajectory *p_traj = (Trajectory *)malloc(sizeof(Trajectory));
assert(p_traj);
p_traj->thread_id = *(int *)passval;
MersenneInitialize(&(p_traj->rng), seed + p_traj->thread_id);
generateTestPoint(p_traj);
// guarantee insertion point not be located in a valley whose bottom is > 0 energy... otherwise cannot size with real value
while (calculateEnergy(p_traj, 0.0) > 0) generateTestPoint(p_traj);
// now find energy minimum point
findEnergyMinimum(p_traj);
p_traj->sq_distance_from_initial_pt = (p_traj->test_x-p_traj->test_x0)*(p_traj->test_x-p_traj->test_x0)
+ (p_traj->test_y-p_traj->test_y0)*(p_traj->test_y-p_traj->test_y0)
+ (p_traj->test_z-p_traj->test_z0)*(p_traj->test_z-p_traj->test_z0);
if (!volume_sampling || (p_traj->sq_distance_from_initial_pt < .25 * p_traj->diameter * p_traj->diameter)) {
makeVerletList(p_traj);
expandTestParticle(p_traj);
if (p_traj->diameter > min_diameter) {
// correct for box edges...
while (p_traj->test_x >= box_x) p_traj->test_x -= box_x;
while (p_traj->test_x < 0) p_traj->test_x += box_x;
while (p_traj->test_y >= box_y) p_traj->test_y -= box_y;
while (p_traj->test_y < 0) p_traj->test_y += box_y;
while (p_traj->test_z >= box_z) p_traj->test_z -= box_z;
while (p_traj->test_z < 0) p_traj->test_z += box_z;
pthread_mutex_lock(&mutex);
printf("%lf\t%lf\t%lf\t%lf", p_traj->test_x, p_traj->test_y, p_traj->test_z, p_traj->diameter);
if (include_center_energy) printf("\t%lf", calculateEnergy(p_traj, p_traj->diameter));
if (show_steps) printf("\t%d", p_traj->attempts);
printf("\n");
pthread_mutex_unlock(&mutex);
}
}
free(p_traj);
sem_post(&semaphore);
sem_post(&completion_semaphore);
pthread_exit(NULL);
}
/*! @brief Runs calculations on meter use statistics.
*
* After all the samples over a period have been collected, this routine is invoked.
*/
static void runCalculations(void)
{
uint8_t i;
//Loop through the samples to -1 the total sample length
for(i = 0; i < 15; i++)
{
calculateEnergy(VoltageSamples[i], CurrentSamples[i], bFALSE);
calculateRMS(VoltageSamples[i], bFALSE, RMS_VOLTAGE);
calculateRMS(CurrentSamples[i], bFALSE, RMS_CURRENT);
}
//Calculate the final values, indicating to the functions that all samples have been accounted for
calculateEnergy(VoltageSamples[15], CurrentSamples[15], bTRUE);
calculateRMS(VoltageSamples[15], bTRUE, RMS_VOLTAGE);
calculateRMS(CurrentSamples[15], bTRUE, RMS_CURRENT);
PerformingCalculations = bFALSE;
}
//************************************************************
void Observables::calculateObservables()
{
if(minimize){
calculateEnergy();
calculateVariationalDerivateRatio();
}
else{
calculateEnergy();
calculateAverageDistance();
if(cycle %5==0){
addPositionsToPositionMatrix();
}
if(blockingIsEnable){
addEnergyTototEnergyVector();
}
}
}
QImage GradientEnergy::getEnergyPlot(){
//QImage plot = QImage(image.width(),image.height(),QImage::Format_Mono);
unsigned int* pixs = (unsigned int*) malloc(sizeof(unsigned int)*height*width);
float temp = 0;
for (int y = 0; y < height; y++){
for (int x = 0; x < width; x++){
temp = calculateEnergy(x,y);
pixs[y*width+x] = qRgb(temp,temp,temp);
}
}
return QImage((unsigned char*)pixs,width,height,QImage::Format_ARGB32);
}
void run(cv::Mat& image,cv::Mat& outImage,cv::Mat& outMinTrace,cv::Mat& outDeletedLine)
{
cv::Mat image_gray(image.rows,image.cols,CV_8U,cv::Scalar(0));
cv::cvtColor(image,image_gray,CV_BGR2GRAY); //彩色图像转换为灰度图像
cv::Mat gradiant_H(image.rows,image.cols,CV_32F,cv::Scalar(0));//水平梯度矩阵
cv::Mat gradiant_V(image.rows,image.cols,CV_32F,cv::Scalar(0));//垂直梯度矩阵
cv::Mat kernel_H = (cv::Mat_<float>(3,3) << 0, 0, 0, 0, 1, -1, 0, 0, 0); //求水平梯度所使用的卷积核（赋初始值）
cv::Mat kernel_V = (cv::Mat_<float>(3,3) << 0, 0, 0, 0, 1, 0, 0, -1, 0); //求垂直梯度所使用的卷积核（赋初始值）
cv::filter2D(image_gray,gradiant_H,gradiant_H.depth(),kernel_H);
cv::filter2D(image_gray,gradiant_V,gradiant_V.depth(),kernel_V);
cv::Mat gradMag_mat(image.rows,image.rows,CV_32F,cv::Scalar(0));
cv::add(cv::abs(gradiant_H),cv::abs(gradiant_V),gradMag_mat);//水平与垂直滤波结果的绝对值相加，可以得到近似梯度大小
////如果要显示梯度大小这个图，因为gradMag_mat深度是CV_32F，所以需要先转换为CV_8U
//cv::Mat testMat;
//gradMag_mat.convertTo(testMat,CV_8U,1,0);
//cv::imshow("Image Show Window2",testMat);
//计算能量线
cv::Mat energyMat(image.rows,image.cols,CV_32F,cv::Scalar(0));//累计能量矩阵
cv::Mat traceMat(image.rows,image.cols,CV_32F,cv::Scalar(0));//能量最小轨迹矩阵
calculateEnergy(gradMag_mat,energyMat,traceMat);
//找出最小能量线
cv::Mat minTrace(image.rows,1,CV_32F,cv::Scalar(0));//能量最小轨迹矩阵中的最小的一条的轨迹
getMinEnergyTrace(energyMat,traceMat,minTrace);
//显示最小能量线
cv::Mat tmpImage(image.rows,image.cols,image.type());
image.copyTo(tmpImage);
for (int i = 0;i < image.rows;i++)
{
int k = minTrace.at<float>(i,0);
tmpImage.at<cv::Vec3b>(i,k)[0] = 0;
tmpImage.at<cv::Vec3b>(i,k)[1] = 0;
tmpImage.at<cv::Vec3b>(i,k)[2] = 255;
}
cv::imshow("Image Show Window (缩小)",tmpImage);
//删除一列
cv::Mat image2(image.rows,image.cols-1,image.type());
cv::Mat beDeletedLine(image.rows,1,CV_8UC3);//记录被删掉的那一列的值
delOneCol(image,image2,minTrace,beDeletedLine);
cv::imshow("Image Show Window",image2);
image2.copyTo(outImage);
minTrace.copyTo(outMinTrace);
beDeletedLine.copyTo(outDeletedLine);
}
int main(int argc, char *argv[])
{
double sq_distance_from_initial_pt;
int i;
// overhead
setCommandLineParameters(argc, argv);
verbose = getFlagParam("-verbose");
getIntParam("-seed", &seed);
if (getFlagParam("-randomize")) randomize();
else initializeRandomNumberGenerator();
getVectorParam("-box", &box_x, &box_y, &box_z);
getDoubleParam("-verlet_cutoff", &verlet_cutoff);
getDoubleParam("-sea_level", &sea_level);
getDoubleParam("-test_diameter", &test_diameter);
getDoubleParam("-test_epsilon", &test_epsilon);
getIntParam("-n", &number_of_samples);
if (getFlagParam("-usage"))
{
printf("\nusage:\t-box [ 10 10 10 ]\n");
printf(" \t-verlet_cutoff [ 64.0 ]\n");
printf(" \t-sea_level [ 347.0 ]\n");
printf(" \t-test_diameter [ 1.0 ]\n");
printf(" \t-test_epsilon [ 1.0 ]\n");
printf(" \t-n [ 100 ]\n\n");
exit(0);
}
x_increment=box_x/(0.0 + number_of_samples);
y_increment=box_y/(0.0 + number_of_samples);
z_increment=box_z/(0.0 + number_of_samples);
readConfiguration();
for (i=0; i<number_of_molecules; i++)
{
while (x[i] >= box_x) x[i] -= box_x;
while (y[i] >= box_y) y[i] -= box_y;
while (z[i] >= box_z) z[i] -= box_z;
while (x[i] < 0) x[i] += box_x;
while (y[i] < 0) y[i] += box_y;
while (z[i] < 0) z[i] += box_z;
}
for (test_x=0; test_x < box_x; test_x += x_increment)
for (test_y=0; test_y < box_y; test_y += y_increment)
for (test_z=0; test_z < box_z; test_z += z_increment)
if (calculateEnergy(test_diameter) < sea_level) printf("%lf\t%lf\t%lf\t%lf\n", test_x, test_y, test_z, test_diameter);
return 0;
}
void expandTestParticle(Trajectory *p_traj)
{
double slope;
double step_size;
double energy, old_energy;
double e0, e1, r0, r1;
double diameter = 0.0;
// improved initial guess
old_energy = calculateEnergy(p_traj, diameter);
if (old_energy > 0) return;
while (diameter += .1)
{
energy = calculateEnergy(p_traj, diameter);
if (energy > old_energy) break;
old_energy = energy;
}
while(1) // Newton's method
{
r0 = diameter - .001;
r1 = diameter + .001;
e0 = calculateEnergy(p_traj, r0);
e1 = calculateEnergy(p_traj, r1);
energy = calculateEnergy(p_traj, diameter);
slope = (e1-e0)/(r1-r0);
step_size = -energy/slope;
diameter = diameter + step_size;
if (step_size*step_size < .00000001) break;
}
// copy diameter to trajectory data
p_traj->diameter = diameter;
}
/********************************* Simulation (constructor) *********************************/
Simulation::Simulation(double J, double sigmaBar, vector<double>* TList, int L,
MTRand* randomGen, int numWarmUpSweeps, int sweepsPerMeas,
int measPerBin, int numBins, const char* outputFileName)
{
spinDim = 2;
maxZ = 4;
this->J = J;
this->sigmaBar = sigmaBar;
this->TList = TList;
this->T = TList->at(0);
this->L = L;
this->N = L*L;
this->randomGen = randomGen;
this->numWarmUpSweeps = numWarmUpSweeps;
this->sweepsPerMeas = sweepsPerMeas;
this->measPerBin = measPerBin;
this->numBins = numBins;
this->outputFileName = outputFileName;
spins = new VecND*[N+1];
spins[N] = new VecND(spinDim,0); //The (N+1)st spin is an effective neighbour for spins
//on the lattice boundary. The value of this spin is zero
//so that it does not affect values of observables.
neighbours = new int*[N];
for( int i=0; i<N; i++ )
{ neighbours[i] = new int[maxZ]; }
crossProds = new int*[N];
for( int i=0; i<N; i++ )
{ crossProds[i] = new int[maxZ]; }
coordNums = new int[N];
setUpNeighbours();
randomizeLattice();
calculateEnergy();
mag = new VecND(spinDim,0);
calculateMagnetization();
/*inCluster = new bool[N];
for( int i=0; i<N; i++ )
{ inCluster[i] = 0; }
cluster = new vector<int>;
buffer = new vector<int>;*/
}
generateTestPoint()
{
test_x = test_x0 = rand() * rand_step * box_x;
test_y = test_y0 = rand() * rand_step * box_y;
test_z = test_z0 = rand() * rand_step * box_z;
makeVerletList();
while (rand() * rand_step > exp(-(calculateEnergy()/T)))
{
test_x = test_x0 = rand() * rand_step * box_x;
test_y = test_y0 = rand() * rand_step * box_y;
test_z = test_z0 = rand() * rand_step * box_z;
makeVerletList();
}
}
generateTestPoint()
{
test_x = test_x0 = rnd() * box_x;
test_y = test_y0 = rnd() * box_y;
test_z = test_z0 = rnd() * box_z;
makeVerletList();
while (rnd() > exp(-beta*calculateEnergy()))
{
test_x = test_x0 = rnd() * box_x;
test_y = test_y0 = rnd() * box_y;
test_z = test_z0 = rnd() * box_z;
makeVerletList();
}
}
int main(int argc, char *argv[])
{
double sq_distance_from_initial_pt; //
double n_steps_taken; // how many steps from initial insertion
double dx, dy, dz, dd, dt, d; // distance deltas...
double phi, theta; // used for choosing direction
double x_step, y_step, z_step; // step size in that direction
double mid_x, mid_y, mid_z, mid_t;
double R_t;
int t_bin;
double time_elapsed=0.0;
double collision_t;
double kinetic_energy;
double old_energy, new_energy;
double velocity;
double time_step;
double D;
int bisections;
int i;
double bisection_factor;
double R_sq;
setCommandLineParameters(argc, argv);
verbose = getFlagParam("-verbose");
getIntParam("-seed", &seed);
if (getFlagParam("-randomize")) seed=time(NULL);
srand(seed);
if (getFlagParam("-usage"))
{
printf("\nusage: configuration in, list of path lengths and times out\n\n");
printf(" -box [ 6.0 6.0 6.0 ] (sigma)\n");
printf(" -T [ 1.0 ]\n");
printf(" -N [ 1024 ]\n");
printf(" -step_size [ .050 ]\n");
printf(" -target_time [ 100.0 ]\n");
printf(" -bin_size [ 1 ]\n");
printf(" -seed [ 123450 ]\n");
printf(" -randomize\n\n");
exit(0);
}
srand(seed);
getVectorParam("-box", &box_x, &box_y, &box_z);
getDoubleParam("-step_size", &step_size);
getDoubleParam("-verlet_cutoff", &verlet_cutoff);
getDoubleParam("-test_diameter", &test_diameter);
getDoubleParam("-target_time", &target_time);
target_time;
getDoubleParam("-test_epsilon", &test_epsilon);
getDoubleParam("-T", &T);
getIntParam("-n", &number_of_samples);
getIntParam("-N", &number_of_steps);
getIntParam("-bin_size", &bin_size);
time_series = getFlagParam("-time_series");
readConfiguration();
for (i=0; i<1000; i++)
{
//time_series_R_delta_t[i] = 0;
time_series_R_sq_delta_t[i] = 0;
time_series_delta_t[i] = 0;
}
// loop until time is up
while (time_elapsed<target_time)
{
// pick a particle
active_molecule = (rand_step*rand())*number_of_molecules;
fprintf(stderr, "active molecule: %d\n", active_molecule);
// additional selection criteria so all particles get to move until enough time elapses
// pick a direction
phi = 2*PI*rand()*rand_step;
theta = PI*rand()*rand_step;
x_step = step_size*cos(phi)*sin(theta);
y_step = step_size*sin(phi)*sin(theta);
z_step = step_size*cos(theta);
// pick a velocity
kinetic_energy = -1.5*T*log(rand_step*rand());
velocity = sqrt(2.0*kinetic_energy);
//fprintf(stderr, "v=%lf\n", velocity);
collision_x = x[active_molecule];
collision_y = y[active_molecule];
collision_z = z[active_molecule];
collision_t = t[active_molecule];
bisection_factor=1.0;
old_energy = calculateEnergy();
// extend ray from collision point
bisections=0;
while (bisections<=15)
{
x[active_molecule] += x_step;
y[active_molecule] += y_step;
z[active_molecule] += z_step;
new_energy = calculateEnergy();
if ((new_energy > (kinetic_energy)) && (new_energy >= old_energy))
{
// new_energy = old_energy;
x[active_molecule]-=x_step;
y[active_molecule]-=y_step;
z[active_molecule]-=z_step;
x_step*=.5;
y_step*=.5;
z_step*=.5;
bisection_factor*=.5;
bisections++;
}
//fprintf(stderr, "%f\t%lf\t%lf\n", x[active_molecule], y[active_molecule], z[active_molecule]);
} // end loop over bisections
// got the new position
mid_x = (x[active_molecule] + collision_x) * .5;
mid_y = (y[active_molecule] + collision_y) * .5;
mid_z = (z[active_molecule] + collision_z) * .5;
dx = mid_x - collision_x;
dy = mid_y - collision_y;
dz = mid_z - collision_z;
dt = sqrt(dx*dx + dy*dy + dz*dz)/velocity;
// now get displacement from overall starting point
dx = drift_x[active_molecule] + mid_x - x_0[active_molecule];
dy = drift_y[active_molecule] + mid_y - y_0[active_molecule];
dz = drift_z[active_molecule] + mid_z - z_0[active_molecule];
R_sq = dx*dx + dy*dy + dz*dz;
t_bin = floor((time_elapsed + .5*dt) + .5);
// time_series_R_delta_t[t_bin] += R_t*dt;
time_series_R_sq_delta_t[t_bin] += R_sq*dt;
time_series_delta_t[t_bin]+= dt;
t[active_molecule] += dt;
x[active_molecule] = mid_x;
y[active_molecule] = mid_y;
z[active_molecule] = mid_z;
// correct for periodic boundaries
while (x[active_molecule] >= box_x) {x[active_molecule] -= box_x; drift_x[active_molecule] += box_x;}
while (y[active_molecule] >= box_y) {y[active_molecule] -= box_y; drift_y[active_molecule] += box_y;}
while (z[active_molecule] >= box_z) {z[active_molecule] -= box_z; drift_z[active_molecule] += box_z;}
while (x[active_molecule] < box_x) {x[active_molecule] += box_x; drift_x[active_molecule] -= box_x;}
while (y[active_molecule] < box_y) {y[active_molecule] += box_y; drift_y[active_molecule] -= box_y;}
while (z[active_molecule] < box_z) {z[active_molecule] += box_z; drift_z[active_molecule] -= box_z;}
time_elapsed=0;
for (i=0; i<number_of_molecules; i++) time_elapsed += t[i];
time_elapsed /= number_of_molecules;
fprintf(stderr,"time elapsed=%lf\n", time_elapsed);
} // end loop until target_time
for (i=0; i*bin_size < time_elapsed; i++) printf("%d\t%lf\n", i*bin_size, time_series_R_sq_delta_t[i]/time_series_delta_t[i]);
return 0;
}
int main(int argc, char *argv[])
{
double sq_distance_from_initial_pt;
double step_number;
double dx, dy, dz;
double phi, theta;
double x_step, y_step, z_step;
setCommandLineParameters(argc, argv);
verbose = getFlagParam("-verbose");
getIntParam("-seed", &seed);
if (getFlagParam("-randomize")) randomize();
else initializeRandomNumberGeneratorTo(seed);
if (getFlagParam("-usage"))
{
printf("\nusage: configuration in, list of path lengths out\n\n");
printf(" -box [ 6.0 6.0 6.0 ]\n");
printf(" -test_diameter [ 1.0 ]\n");
printf(" -test_epsilon [ 1.0 ]\n");
printf(" -T [ 343.0 ]\n");
printf(" -n [ 1 ]\n");
printf(" -step_size [ .001 ]\n");
printf(" -verlet_cutoff [ 100.0 ]\n");
printf(" -seed [ 123450 ]\n");
printf(" -randomize\n\n");
exit(0);
}
srand(seed);
getVectorParam("-box", &box_x, &box_y, &box_z);
getDoubleParam("-step_size", &step_size);
getDoubleParam("-verlet_cutoff", &verlet_cutoff);
getDoubleParam("-test_diameter", &test_diameter);
getDoubleParam("-test_epsilon", &test_epsilon);
getDoubleParam("-T", &T);
getIntParam("-n", &number_of_samples);
readConfiguration();
while (number_of_samples-- > 0)
{
generateTestPoint();
drift_x=drift_y=drift_z=0;
V printf("test point: %lf, %lf, %lf\n", test_x, test_y, test_z);
// pick a direction
phi = 2*PI*rand()*rand_step;
theta = PI*rand()*rand_step;
x_step = step_size*cos(phi)*sin(theta);
y_step = step_size*sin(phi)*sin(theta);
z_step = step_size*cos(theta);
// extend ray from test point
while (1)
{
test_x += x_step;
test_y += y_step;
test_z += z_step;
dx=test_x - verlet_center_x;
dy=test_y - verlet_center_y;
dz=test_z - verlet_center_z;
if (dx*dx + dy*dy + dz*dz > .01 * verlet_cutoff) makeVerletList();
V printf("%lf, %lf, %lf:\t%lf\n", test_x, test_y, test_z, calculateEnergy());
if (calculateEnergy() > (T * 1.5)) break;
}
dx = test_x - test_x0 + drift_x;
dy = test_y - test_y0 + drift_y;
dz = test_z - test_z0 + drift_z;
printf("%lf\n", 2*sqrt(dx*dx + dy*dy + dz*dz));
}
return 0;
}
void runTemperatureRound(double t_parameter) {
AbstractAlgorithm::runTemperatureRound(t_parameter);
if(start) {
for(int i = 0; i < lattice->getN(); i++) {
spins[i] = bool(gsl_rng_uniform_int(generator, 2));
}
energy = calculateEnergy();
spinSum = calculateSpinSum();
start = false;
}
for(long i = 0; i < runCount; i++) {
if(i > runCount - measureCount) {
energyMeasurements[i - runCount + measureCount] = energy / lattice->getN();
magnetisationMeasurements[i - runCount + measureCount] = double(spinSum) / lattice->getN();
absoluteMagnetisationMeasurements[i - runCount + measureCount] = fabs(double(spinSum) / lattice->getN());
}
doSweep();
}
IsingEnergyAnalyzer *isingEnergyAnalyzer = new IsingEnergyAnalyzer(this, lattice);
isingEnergyAnalyzer->analyze();
averageEnergy = isingEnergyAnalyzer->getAverage();
errorOfEnergy = isingEnergyAnalyzer->getError();
autoCorrelationTimeOfEnergy = isingEnergyAnalyzer->getAutoCorrelationTime();
delete isingEnergyAnalyzer;
IsingHeatCapacityAnalyzer *isingHeatCapacityAnalyzer = new IsingHeatCapacityAnalyzer(this, lattice);
isingHeatCapacityAnalyzer->analyze();
averageHeatCapacity = isingHeatCapacityAnalyzer->getAverage();
errorOfHeatCapacity = isingHeatCapacityAnalyzer->getError();
autoCorrelationTimeOfHeatCapacity = isingHeatCapacityAnalyzer->getAutoCorrelationTime();
delete isingHeatCapacityAnalyzer;
IsingMagnetisationAnalyzer *isingMagnetisationAnalyzer = new IsingMagnetisationAnalyzer(this, lattice);
isingMagnetisationAnalyzer->analyze();
averageMagnetisation = isingMagnetisationAnalyzer->getAverage();
errorOfMagnetisation = isingMagnetisationAnalyzer->getError();
autoCorrelationTimeOfMagnetisation = isingMagnetisationAnalyzer->getAutoCorrelationTime();
delete isingMagnetisationAnalyzer;
IsingSusceptibilityAnalyzer *isingSusceptibilityAnalyzer = new IsingSusceptibilityAnalyzer(this, lattice);
isingSusceptibilityAnalyzer->analyze();
averageSusceptibility = isingSusceptibilityAnalyzer->getAverage();
errorOfSusceptibility = isingSusceptibilityAnalyzer->getError();
autoCorrelationTimeOfSusceptibility = isingSusceptibilityAnalyzer->getAutoCorrelationTime();
delete isingSusceptibilityAnalyzer;
IsingAbsoluteMagnetisationAnalyzer *isingAbsoluteMagnetisationAnalyzer = new IsingAbsoluteMagnetisationAnalyzer(this, lattice);
isingAbsoluteMagnetisationAnalyzer->analyze();
averageAbsoluteMagnetisation = isingAbsoluteMagnetisationAnalyzer->getAverage();
errorOfAbsoluteMagnetisation = isingAbsoluteMagnetisationAnalyzer->getError();
autoCorrelationTimeOfAbsoluteMagnetisation = isingAbsoluteMagnetisationAnalyzer->getAutoCorrelationTime();
delete isingAbsoluteMagnetisationAnalyzer;
IsingAbsoluteSusceptibilityAnalyzer *isingAbsoluteSusceptibilityAnalyzer = new IsingAbsoluteSusceptibilityAnalyzer(this, lattice);
isingAbsoluteSusceptibilityAnalyzer->analyze();
averageAbsoluteSusceptibility = isingAbsoluteSusceptibilityAnalyzer->getAverage();
errorOfAbsoluteSusceptibility = isingAbsoluteSusceptibilityAnalyzer->getError();
autoCorrelationTimeOfAbsoluteSusceptibility = isingAbsoluteSusceptibilityAnalyzer->getAutoCorrelationTime();
delete isingAbsoluteSusceptibilityAnalyzer;
};
int main(int argc, char *argv[])
{
double sq_distance_from_initial_pt; //
double n_steps_taken; // how many steps from initial insertion
double dx, dy, dz, dd, dt, d; // distance deltas...
double phi, theta; // used for choosing direction
double x_step, y_step, z_step; // step size in that direction
double mid_x, mid_y, mid_z, mid_t;
double R_t;
int t_bin;
double time_elapsed;
double collision_t;
double kinetic_energy;
double old_energy, new_energy;
double velocity;
double time_step;
double D;
int bisections;
int i;
double intercollision_distance;
double bisection_factor;
double grad_x, grad_y, grad_z, grad;
setCommandLineParameters(argc, argv);
verbose = getFlagParam("-verbose");
getIntParam("-seed", &seed);
if (getFlagParam("-randomize")) seed=time(NULL);
srand(seed);
if (getFlagParam("-usage"))
{
printf("\nusage: configuration in, list of path lengths and times out\n\n");
printf(" -box [ 6.0 6.0 6.0 ] (Angstroms)\n");
printf(" -T [ 1.0 ]\n");
printf(" -n [ 1 ]\n");
printf(" -N [ 1024 ]\n");
printf(" -step_size [ .050 ]\n");
printf(" -verlet_cutoff [ 16.0 ]\n");
printf(" -target_time [ 100.0 ]\n");
printf(" -bin_size [ 1 ]\n");
printf(" -seed [ 123450 ]\n");
printf(" -randomize\n\n");
exit(0);
}
srand(seed);
getVectorParam("-box", &box_x, &box_y, &box_z);
getDoubleParam("-step_size", &step_size);
getDoubleParam("-verlet_cutoff", &verlet_cutoff);
getDoubleParam("-test_diameter", &test_diameter);
getDoubleParam("-target_time", &target_time);
target_time;
getDoubleParam("-test_epsilon", &test_epsilon);
getDoubleParam("-T", &T);
getIntParam("-n", &number_of_samples);
getIntParam("-N", &number_of_steps);
getIntParam("-bin_size", &bin_size);
time_series = getFlagParam("-time_series");
readConfiguration();
for (i=0; i<1000; i++)
{
time_series_R_delta_t[i] = 0;
time_series_R_sq_delta_t[i] = 0;
time_series_delta_t[i] = 0;
}
// loop over # of insertions
while (number_of_samples-- > 0)
{
generateTestPoint();
new_energy = old_energy = calculateEnergy();
drift_x=drift_y=drift_z=0;
time_elapsed=0;
while (time_elapsed<target_time)
{
// pick a direction
phi = 2*PI*rand()*rand_step;
theta = PI*rand()*rand_step;
x_step = step_size*cos(phi)*sin(theta);
y_step = step_size*sin(phi)*sin(theta);
z_step = step_size*cos(theta);
// pick a velocity
// kinetic_energy = -1.5*log(rand_step*rand())*8.314*T; // in J/mol
kinetic_energy = -1.5*T*log(rand_step*rand());
velocity = sqrt(2.0*kinetic_energy);
//fprintf(stderr, "v=%lf\n", velocity);
collision_x = test_x;
collision_y = test_y;
collision_z = test_z;
collision_t = time_elapsed;
intercollision_distance=0;
bisection_factor=1.0;
// extend ray from collision point
for (bisections=0; bisections<=15; )
{
test_x += x_step;
test_y += y_step;
test_z += z_step;
dx=test_x - verlet_center_x;
dy=test_y - verlet_center_y;
dz=test_z - verlet_center_z;
if (dx*dx + dy*dy + dz*dz > .01 * verlet_cutoff) makeVerletList();
old_energy = new_energy;
new_energy = calculateEnergy();
if ((new_energy > (kinetic_energy)) && (new_energy >= old_energy))
{
new_energy = old_energy;
test_x-=x_step;
test_y-=y_step;
test_z-=z_step;
x_step*=.5;
y_step*=.5;
z_step*=.5;
bisection_factor*=.5;
bisections++;
}
// figure out what time it is
intercollision_distance+=step_size*bisection_factor;
time_elapsed += step_size*bisection_factor/velocity;
dx = test_x - test_x0 + drift_x;
dy = test_y - test_y0 + drift_y;
dz = test_z - test_z0 + drift_z;
dd = dx*dx + dy*dy + dz*dz;
} // end loop over bisections
// if (time_series)
// {
mid_x = (test_x+collision_x) * .5;
mid_y = (test_y+collision_y) * .5;
mid_z = (test_z+collision_z) * .5;
dx=mid_x-test_x0+drift_x;
dy=mid_y-test_y0+drift_y;
dz=mid_z-test_z0+drift_z;
R_t = sqrt(dx*dx + dy*dy + dz*dz);
dt = time_elapsed - collision_t;
mid_t = collision_t + (dt * .5);
//fprintf(stderr, "mid_t=%lf\n", mid_t);
t_bin = floor(mid_t/bin_size + .5);
// t_bin = floor(mid_t + .5);
time_series_R_delta_t[t_bin] += R_t*dt;
time_series_R_sq_delta_t[t_bin] += R_t*R_t*dt;
time_series_delta_t[t_bin]+= dt;
// }
} // end loop until target_time
// put the test particle back
number_of_molecules++;
} // end loop over all samples
for (i=0; i*bin_size < time_elapsed; i++) printf("%d\t%lf\n", i*bin_size, time_series_R_sq_delta_t[i]/time_series_delta_t[i]);
return 0;
}
/****************************************** runSim ******************************************/
void Simulation::runSim()
{
unsigned int TIndex;
ofstream outFile;
double currPsiSq;
VecND* currn;
VecND* currnSq;
double aveE, aveESq;
double aveDiamag;
double aveHelicityX, aveHelicityY;
double avePsiSq, avePsi4;
double aveSumPsiSq;
//double aveSF;
VecND* aven = new VecND(spinDim,0);
VecND* avenSq = new VecND(spinDim,0);
outFile.open(outputFileName);
outFile.precision(20);
//loop over all temperatures:
for(TIndex=0; TIndex<(TList->size()); TIndex++)
{
//T = TMax - TIndex*(TMax-TMin)/( (double)max(1,(numTSteps-1)) );
T = TList->at(TIndex);
std::cout << "\n******** L = " << L << ", T = " << T << " (Temperature #" << (TIndex+1) << ") ********" << std::endl;
//take out the following two lines if you want the system to use its previous state from
//the last temperature (i.e. cooling the system):
randomizeLattice();
//do warm-up sweeps:
for( int i=0; i<numWarmUpSweeps; i++ )
{ sweep(); }
for( int i=0; i<numBins; i++ )
{
aveE=0;
aveESq=0;
aveDiamag=0;
aveHelicityX=0;
aveHelicityY=0;
avePsiSq=0;
avePsi4=0;
aveSumPsiSq=0;
aven->clear();
avenSq->clear();
//aveSF = 0;
for( int j=0; j<measPerBin; j++ )
{
//perform one measurement:
for( int k=0; k<sweepsPerMeas; k++ )
{ sweep(); }
//put this section in to avoid rounding errors (rather than trusting the energy and
//magnetization we have been updating ourselves):
calculateEnergy();
calculateMagnetization();
currn = mag->getMultiple(1.0/N);
currnSq = mag->getSqComponents();
currnSq->multiply(1.0/(N*N));
currPsiSq = currnSq->v_[0] + currnSq->v_[1];
aveE += energy/N;
aveESq += pow( (energy/N), 2);
//aveSF += getSF();
aveDiamag += getDiamag()/(1.0*T);
aveHelicityX += getHelicityModulus(0);
aveHelicityY += getHelicityModulus(1);
avePsiSq += currPsiSq;
avePsi4 += pow(currPsiSq,2);
aveSumPsiSq += getSumPsiSq();
aven->add(currn);
avenSq->add(currnSq);
if(currn!=NULL)
{ delete currn; }
currn = NULL;
if(currnSq!=NULL)
{ delete currnSq; }
currnSq=NULL;
} //j (measPerBin)
//calculate average for the bin:
aveE = aveE/measPerBin;
aveESq = aveESq/measPerBin;
aveDiamag = aveDiamag/measPerBin;
aveHelicityX = aveHelicityX/measPerBin;
aveHelicityY = aveHelicityY/measPerBin;
//aveSF = aveSF/measPerBin;
avePsiSq = avePsiSq/measPerBin;
avePsi4 = avePsi4/measPerBin;
aveSumPsiSq = aveSumPsiSq/measPerBin;
aven->multiply(1.0/measPerBin);
avenSq->multiply(1.0/measPerBin);
outFile << L << '\t' << T << '\t' << (i+1) << '\t' << aveE << '\t' << aveESq << '\t'
<< aveDiamag << '\t' << aveHelicityX << '\t' << aveHelicityY << '\t'
<< avePsiSq << '\t' << avePsi4 << '\t' << aveSumPsiSq << '\t';
for( uint j=0; j<spinDim; j++ )
{ outFile << aven->v_[j] << '\t'; }
for( uint j=0; j<spinDim; j++ )
{ outFile << avenSq->v_[j] << '\t'; }
outFile << std::endl;
std::cout << (i+1) << " Bins Complete" << std::endl;
//std::cout << "Diamag. = " << aveDiamag << "\n" << std::endl;
} //i (bins)
} //closes T loop
outFile.close();
}
