c++ - C++ 程序中的奇怪错误 : Removing Printout Breaks Program

Question

这是一个很奇怪的问题...删除下面函数中的 cout 会导致它停止打印正确/预期的结果并打印垃圾值。 (即它仍然运行它输出的数据，但是是错误的)。有什么想法吗？

bool extract_tension(std::vector<double> &interfacial_tension_trap,
       std::vector<double> &interfacial_tension_simp,
       const std::string data,
       const unsigned int num_slabs,
       const double z_min, const double z_max)
{

   //start @ first number
   unsigned int start = 17;
   unsigned int end = 17;

   std::vector<double> px;
   std::vector<double> py;
   std::vector<double> pz;

   std::vector<double> pn_minus_pt;

   double result_simp=0.0;
   double result_trap=0.0;

   //skip timestep entry
   end=get_next_space(start, data);

   for(unsigned int counter=0; counter<num_slabs;counter++)
   {
     start = end+2;

     end=get_next_space(start, data);
     px.push_back(atof(data.substr(start,(end-start+1)).c_str()));
     //skip the space
     start = end+2;
     end=get_next_space(start, data);
     py.push_back(atof(data.substr(start,(end-start+1)).c_str()));
     //skip the space
     start = end+2;
     end=get_next_space(start, data);
     pz.push_back(atof(data.substr(start,(end-start+1)).c_str()));

     //calculate pressure difference
     // WARNING : Unit conversion ahead
     // NAMD outputs pressure in bars and distance in Angstroms
     // we want an integrated result of mN/m, instead.
     // 1 Angstrom = 1e-10 m
     // 1 bar = 1e8 mN/m^2
     // net conversion -- 1e-2 
     pn_minus_pt.push_back((pz[counter]-0.5*(px[counter]+py[counter]))*0.01);
       std::cout << "Current del_P : " 
   << (pz[counter]-0.5*(px[counter]+py[counter]))*0.01
   << std::endl;
   }
   calculate_trapezoid(pn_minus_pt, num_slabs, z_min, z_max, result_trap);
   interfacial_tension_trap.push_back(result_trap);
   calculate_simpson(pn_minus_pt, num_slabs, z_min, z_max, result_simp);
   interfacial_tension_simp.push_back(result_simp);
}

显然只要用打印语句接触任何 vector 就可以让程序正确执行(即涉及 px、py 或 pz 的打印输出)

完整程序如下:

/*********************************
 *
 * NAME: Interfacial Tension Calculator
 * VERSION: 0.1
 * AUTHOR: Jason R. Mick
 * GROUP: Wayne State University, Potoff Group
 * COPYRIGHT: (c) Jason R. Mick 2010
 * DATE: August 9, 2010
 *
 * CHANGE LOG
 * VERSION    DATE         COMMENTS
 *----------------------------------------------------------------------
 *  0.1   Aug. 9, 2010  Finished basic code, sans debugging  
 *  0.5   Aug  10, 2010 Compiled and tested code fixed error in Simpson's
 *                      method where results were being divided rather
 *                      than multiplied.                       
 *
 *
 * FULL NOTES:
 *----------------------------------------------------------------------
 * You can compile this program by typing:
 * g++ main.cc -o it_util
 *
 * You can run this program by typing:
 * it_util <filename>.log <# slabs> <z-min> <z-max>
 *
 * where z-min and z-max represent the z-axis boundaries of the system,
 * e.g.--
 * it_util my_file.log 140 0.0 80.0
 *  
 * This program only works with NAMD *.log file output
 * The pressure profile MUST be turned on in your *.conf file
 * for the pressure profile info to dump to the *.log file.  This
 * program requires that info.
 *
 * This program can handle 1,000+ slabs, but it has a limit to the
 * character buffer and thus VERY large slab counts may cause it to fail.
 *
 * A standard Composite Simpson numerical integration method is used,
 * which assumes a non-smooth data set.
 *
 * The interfacial tension is integrated at each step and then averaged
 * so pertinent statistics can be gathered.
 *
 * You can redirect the output to store the interfacial tension
 * statistics as follows:
 * it_util <filename>.log <# slabs> <z-min> <z-max> > <my_file>.out
 * 
 *******************************************/

#include <stdio.h>
#include <math.h>

#include <iostream>
#include <vector>
#include <fstream>

#include <sys/stat.h> 

//Turn on to enable all interfacial 
//tension results to be printed, pre-averaging
//#define DEBUG true

void start_integrations(const std::string filename, 
   const unsigned int num_slabs,
   const double z_min, const double z_max);


int main ( int argc, char *argv[] )
{
  struct stat file_info; 
  std::string filename = argv[1];
  int slab_count;
  double z_min;
  double z_max;

  if ( argc != 5 ) /* argc should be 3 for correct execution */
  {
    /*Print out proper args syntax */
    std::cout << "ERROR: Missing arguments!" << std::endl 
       << "Proper syntax:" << std::endl
       << "it_util <my_file>.log <# of slabs> <z-coord start>"
       << "<z-coord end>"
       << std::endl;
  }
  if(stat(argv[1],&file_info)==0)
  {
    try
    {
      slab_count = atoi(argv[2]);
      if (slab_count > 2)
      {
 try
 {
   z_min = atof(argv[3]);
   try 
   {
     z_max = atof(argv[4]);
     start_integrations(filename, 
          static_cast<unsigned int>(slab_count),
          z_min,
          z_max);
   }
   catch( char * str ) 
   {
     /*invalid integer third input*/
     std::cout << "Invalid input -- fourth argument was invalid "
        << "decimal number, should be standard " << std::endl
        << "decimal type entry..." << std::endl
        << "I.E." << std::endl
        << "it_util my_file.log 140 0.0 80.0" << std::endl;

   }
 }
 catch( char * str ) 
 {
   /*invalid integer third input*/
   std::cout << "Invalid input -- third argument was invalid "
      << "decimal number, should be standard " << std::endl
      << "decimal type entry..." << std::endl
      << "I.E." << std::endl
      << "it_util my_file.log 140 0.0 80.0" << std::endl;

 }
      }
      else
      { 
 /*invalid integer secondary input*/
 std::cout << "Invalid input -- second argument was invalid integer, "
    << "should be unsigned integer 2 or greater..." << std::endl
    << "I.E." << std::endl
    << "it_util my_file.log 140 0.0 80.0" << std::endl;
      }
    }
    catch( char * str ) 
    {
      /*non integer secondary input*/
      std::cout << "Invalid input -- second argument was non-integer, "
  << "should be unsigned integer 2 or greater..." << std::endl
  << "I.E." << std::endl
  << "it_util my_file.log 140 0.0 80.0" << std::endl;
    }
  }
  else
  {
    /*invalid filename case...*/
    std::cout << "File " << filename << "does not exist!" << std::endl
       << "Please choose valid file!" << std::endl;
  }

  return 1;
}

bool calculate_simpson(const std::vector<double> my_values, 
        const unsigned int num_points, 
        const double x_min, const double x_max, 
        double &results)
{
   bool ret_val = false;
   bool is_even = true;
   double h;

   if (my_values.size() >= 2)
   {
      h = (x_max-x_min)/num_points;
      results+=my_values.front();
      for (unsigned int counter=1; counter<num_points-1;counter++)
      {
         if (is_even)
         {
            results+=4*my_values[counter];
         }
         else
         {
            results+=2*my_values[counter];
         }
         is_even = !is_even;
      }
      results+=my_values.back();
      results*=(h/3);
      ret_val=true;
   }
   return ret_val;
}

bool calculate_trapezoid(const std::vector<double> my_values, 
    const unsigned int num_points, 
                         const double x_min, const double x_max, 
    double &results)
{
   bool ret_val = false;

   double x_incr = (x_max-x_min)/(num_points-1);

   if (my_values.size() >= 2)
   {      
      for (unsigned int counter=1; counter<num_points-1; counter++)
      {
         results+=(x_incr/2)*(my_values[counter]+my_values[counter-1]);
      }
   }
   return ret_val;
}

unsigned int get_next_space(const unsigned int start,
       const std::string data)
{
   unsigned int counter=start;

   while (data.length() > counter &&
   data.substr(counter,1).compare(" ") != 0)
   {    
     counter++;
   }

   //if end of string, add one
   if ( data.length() == counter)
     counter++;
   return (counter-1);
}

bool extract_tension(std::vector<double> &interfacial_tension_trap,
       std::vector<double> &interfacial_tension_simp,
       const std::string data,
       const unsigned int num_slabs,
       const double z_min, const double z_max)
{

   //start @ first number
   unsigned int start = 17;
   unsigned int end = 17;

   std::vector<double> px;
   std::vector<double> py;
   std::vector<double> pz;

   std::vector<double> pn_minus_pt;

   double result_simp=0.0;
   double result_trap=0.0;

   //skip timestep entry
   end=get_next_space(start, data);

   for(unsigned int counter=0; counter<num_slabs;counter++)
   {
     start = end+2;

     end=get_next_space(start, data);
     px.push_back(atof(data.substr(start,(end-start+1)).c_str()));
     //skip the space
     start = end+2;
     end=get_next_space(start, data);
     py.push_back(atof(data.substr(start,(end-start+1)).c_str()));
     //skip the space
     start = end+2;
     end=get_next_space(start, data);
     pz.push_back(atof(data.substr(start,(end-start+1)).c_str()));

     //calculate pressure difference
     // WARNING : Unit conversion ahead
     // NAMD outputs pressure in bars and distance in Angstroms
     // we want an integrated result of mN/m, instead.
     // 1 Angstrom = 1e-10 m
     // 1 bar = 1e8 mN/m^2
     // net conversion -- 1e-2 
     pn_minus_pt.push_back((pz[counter]-0.5*(px[counter]+py[counter]))*0.01);
       std::cout << "Current del_P : " 
   << (pz[counter]-0.5*(px[counter]+py[counter]))*0.01
   << std::endl;
   }
   calculate_trapezoid(pn_minus_pt, num_slabs, z_min, z_max, result_trap);
   interfacial_tension_trap.push_back(result_trap);
   calculate_simpson(pn_minus_pt, num_slabs, z_min, z_max, result_simp);
   interfacial_tension_simp.push_back(result_simp);
}

double average_vector(std::vector<double> my_vector)
{
   double average_val=0.0;

   for(unsigned int counter=0; counter< my_vector.size(); counter++)
   {
     average_val+=my_vector[counter]/my_vector.size();
   }

   return average_val;
}

double std_dev_vector(std::vector<double> my_vector)
{
   double std_deviation=0.0;
   double average_val = average_vector(my_vector);

   for(unsigned int counter=0; counter< my_vector.size(); counter++)
   {
     std_deviation+=(my_vector[counter]-average_val)*
       (my_vector[counter]-average_val);
   }
   std_deviation=sqrt(std_deviation);

   return std_deviation;
}

void start_integrations(const std::string filename, 
   const unsigned int num_slabs,
   const double z_min, const double z_max)
{
   std::ifstream in_file;
   std::vector<double> interfacial_tension_trap;
   std::vector<double> interfacial_tension_simp;
   std::string current_line;
   char * cstr_line;
   bool data_grab_success = true;

   in_file.open(filename.c_str(), std::ifstream::in);
   while (!in_file.eof() && data_grab_success)
   {
     cstr_line=(char *) malloc(sizeof(char)*65536);
     //get new line
     in_file.getline(cstr_line,65536);
     current_line = cstr_line;
     free(cstr_line);
     if (current_line.substr(0,15).compare("PRESSUREPROFILE")==0)
     {
       //pressure profile found!

       //process line to get the interfacial tension, check that it succeeded
       data_grab_success = extract_tension(interfacial_tension_trap,
       interfacial_tension_simp,
        current_line,
        num_slabs,
        z_min,
        z_max);
     }
   }
   in_file.close();

   //print stats
   std::cout << "Interfacial Tension (Trapezoid Method): " 
      << average_vector(interfacial_tension_trap) << std::endl
      << "Standard Deviation (Trapezoid Method): " 
      << std_dev_vector(interfacial_tension_trap) << std::endl
      << "Interfacial Tension (Composite Simpson's Method): " 
      << average_vector(interfacial_tension_simp) << std::endl
      << "Standard Deviation (Composite Simpson's Method): " 
      << std_dev_vector(interfacial_tension_simp) << std::endl;
}

这是一组示例数据:

Removed... see explanation at end of post for link to data to use.

这样编译:

g++ main.cc -o it_util

使用命令运行:

it_util equil2_NVT_PP_318Slabs.log 318 0.0 318.0 > temp.out

仅供引用，在有人评论我的#ifdef“调试”语句之前，请注意它们用于数据转储。我以前用过 GDB。我猜如果我不这么说，有人会评论“学习使用 gdb”。在这种情况下，程序循环了很多次迭代，GDB 没有给我有用的信息，打印输出转储到输出文件 DO。

注意:
事实上，我发现如果你使用被解析文件的精简版本(在上面的数据部分)，程序也不会输出正确的数据。当我恢复原始数据文件时它工作了，但是文件太大无法发布在这里(我试过......)所以这不是一个选项......相反，我已经上传了一个完整的 pastebin 到这里: http://pastebin.com/JasbSc7B

Answer 1

我的第一篇文章在这里。很棒的网站。

这当然很神秘。这不是一个答案，而是一组轻率的探索途径，如果您还没有的话:

1. 您的输入数据(NaN 等)中的某些异常导致 cout 语句中的数学更改 FPU 状态。我无法理解那可能是什么，但听起来您正处于不遗余力的阶段。

2. 您正在使用的 std::vector<> 的实现中存在奇怪的错误，由您的特定使用模式以某种方式触发，使 operator[] 调用具有改变状态的副作用。通过将 iostream 排除在等式之外并仅调用 operator[] 进行调查。您可以将范围缩小到将事情搞砸的特定调用。但这不太可能。

3. 描述输出的“不正确性”。垃圾中有什么图案吗？它与正确的输出应该是什么有任何关联吗？

4. 解决难以理解的错误的常用方法:修剪代码，直到获得最简单的重现案例，对其进行检测以找出第一个错误结果出现的确切时间，等等。

   <

5. 尝试使用不同的库、编译器、操作系统或 CPU 重现错误。不可能，但你永远不知道，如果仍然重现，至少你已经向自己保证这实际上是你自己的错误，你不会用头撞砖墙。

有些建议比较笼统，但希望对您有所帮助。破解后请告诉我们!