Changeset 1188


Ignore:
Timestamp:
Jul 29, 2010 12:34:04 PM (10 years ago)
Author:
emre
Message:

SOMO: more BD

Location:
trunk/develop
Files:
2 added
4 edited

Legend:

Unmodified
Added
Removed
  • trunk/develop/include/us_hydrodyn.h

    r1187 r1188  
    4848#include "us_hydrodyn_file.h"
    4949#include "us_hydrodyn_dammin_opts.h"
     50#include "us_hydrodyn_bd_load_results_opts.h"
    5051
    5152//standard C and C++ defs:
     
    381382
    382383      bool anaflex_return_to_bd_load_results;
    383       float bd_load_results_psv;
     384      float bd_load_results_solvent_visc;
     385      float bd_load_results_temp;
    384386      unsigned int bd_load_results_beads;
    385387      float bd_load_results_mw;
  • trunk/develop/libus.pro

    r1166 r1188  
    178178  src/us_hydrodyn_bd_core.cpp \
    179179  src/us_hydrodyn_bd_options.cpp \
     180  src/us_hydrodyn_bd_load_results_opts.cpp \
    180181  src/us_hydrodyn_core.cpp \
    181182  src/us_hydrodyn_dammin_opts.cpp \
     
    384385  include/us_hydrodyn_batch.h \
    385386  include/us_hydrodyn_bd_options.h \
     387  include/us_hydrodyn_bd_load_results_opts.h \
    386388  include/us_hydrodyn_save.h \
    387389  include/us_hydrodyn_bead_output.h \
  • trunk/develop/src/us_hydrodyn_bd_core.cpp

    r1187 r1188  
    23212321      // temperature
    23222322      int line = 1;
     2323      ts >> bd_load_results_temp; 
     2324      cout << "temperature " << bd_load_results_temp << endl;
    23232325      if ( ts.atEnd() )
    23242326      {
     
    23312333      // psv
    23322334      line++;
    2333       ts >> bd_load_results_psv
    2334       cout << "psv " << bd_load_results_psv << endl;
     2335      ts >> bd_load_results_solvent_visc
     2336      cout << "solvent visc " << bd_load_results_solvent_visc << endl;
    23352337      if ( ts.atEnd() )
    23362338      {
     
    26062608   PDB_atom tmp_atom;
    26072609
    2608    results.vbar = bd_load_results_psv;
     2610   //   results.vbar = bd_load_results_solvent_visc;
    26092611
    26102612   // create the bead models
  • trunk/develop/src/us_hydrodyn_other.cpp

    r1187 r1188  
    789789         editor->setCurrentFont(new_font);
    790790         {
     791            bool units_loaded = false;
    791792            QRegExp rx(", where x is : (\\d+)");
    792793            while (!ts.atEnd())
     
    796797               if ( rx.search(str) != -1 )
    797798               {
     799                  units_loaded = true;
    798800                  hydro.unit = - rx.cap(1).toInt();
    799801                  display_default_differences();
    800802               }
     803            }
     804            if ( !units_loaded )
     805            {
     806               editor_msg("red",
     807                          tr("\nNote: The model scale (nm, angstrom, etc.) was not found in this bead model file.\n"
     808                             "Please make sure the scale is correct before computing hydrodynamic parameters.\n"));
     809               editor_msg("dark red",
     810                          QString("Current model scale (10^-x m) (10 = Angstrom, 9 = nanometer), where x is : %1\n").arg(-hydro.unit));
    801811            }
    802812         }
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