HanatoK

colvarsTrajFrequency      5000             
colvarsRestartFrequency   5000            
indexFile                 ../complex.ndx      
colvar {                                    
    name RMSD                                
    rmsd {                                  
        atoms {                             
            indexGroup  ligand               
        }                                   
        refpositionsfile  ./complex_largeBox.xyz          

HanatoK

# 2
#   -197.477  0.0345828        150  0
#   -16.6357  0.0451627        150  0

 -197.46 -16.6132  0 0
 -197.46 -16.568  0 0
 -197.46 -16.5228  0 0
 -197.46 -16.4777  0 0
 -197.46 -16.4325  0 0
 -197.46 -16.3873  0 0

HanatoK

# 2
#   -12.2151  0.0790927        200  0
#    1.49417   0.108057        200  0

 -12.1755 1.54819  0 0
 -12.1755 1.65625  0 0
 -12.1755 1.76431  0 0
 -12.1755 1.87237  0 0
 -12.1755 1.98042  0 0
 -12.1755 2.08848  0 0

HanatoK

#include <memory>
#include <iostream>
#include <type_traits>
#include <typeinfo>
#include <string>

struct Executor;
struct Intepreter;
struct Executor1 {
  Executor1(const std::shared_ptr<Executor>& executor,

HanatoK

#include <iostream>
#include <string>
#include <vector>
#include <utility>
#include <type_traits>

enum class Foo {
  A1, A2
};

HanatoK

#include <iostream>
#include <algorithm>
#include <vector>
#include <memory>
#include <string>

class SubjectBase;

class ObserverBase {
public:

HanatoK

// main_boost.cpp
// g++ main_boost.cpp -o main_boost -lboost_iostreams
#include <boost/iostreams/filtering_stream.hpp>
#include <boost/iostreams/filter/lzma.hpp>
#include <iostream>
#include <fstream>
#include <string>

int main() {
  const std::string filename("test.dat.xz");

HanatoK

WARNING:tensorflow:AutoGraph could not transform <function WhileV2.__call__.<locals>.while_fn at 0x7f3eaa4711f0> and will run it as-is.
Please report this to the TensorFlow team. When filing the bug, set the verbosity to 10 (on Linux, `export AUTOGRAPH_VERBOSITY=10`) and attach the full output.
Cause: module 'gast' has no attribute 'Index'
To silence this warning, decorate the function with @tf.autograph.experimental.do_not_convert
ERROR:tensorflow:Got error while pfor was converting op name: "custom_loss/loop_body/while"
op: "StatelessWhile"
input: "custom_loss/loop_body/while/loop_counter"
input: "custom_loss/loop_body/while/maximum_iterations"
input: "custom_loss/loop_body/GatherV2"
attr {

HanatoK

#include <iostream>
#include <string>

#include "Lepton.h"

void testElu(const double x) {
    const std::string expression{"elu(x, 2.0)"};
    std::cout << "Test expression: " << expression << "\n";
    Lepton::ParsedExpression parsed_expression;
    parsed_expression = Lepton::Parser::parse(expression);

HanatoK

#include <cstdio>

#define N 3

__device__ int d_array[N] = {1, 2, 3};
__device__ __constant__ int d_array_constant[N];

static const char *_cudaGetErrorEnum(cudaError_t error) {
  return cudaGetErrorName(error);
}