| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | main.cpp | 120 std::string atomfile=settings.get_string("System"); in main_guarded() local
121 if(file_exists(atomfile)) in main_guarded()
122 atoms=load_xyz(atomfile,!settings.get_bool("InputBohr")); in main_guarded()
127 std::string filename=std::string(libloc)+"/"+atomfile; in main_guarded()
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| H A D | geometry.cpp | 516 std::string atomfile=settings.get_string("System"); in main_guarded() local
517 const std::vector<atom_t> origgeom=load_xyz(atomfile,!settings.get_bool("InputBohr")); in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | main.cpp | 120 std::string atomfile=settings.get_string("System"); in main_guarded() local
121 if(file_exists(atomfile)) in main_guarded()
122 atoms=load_xyz(atomfile,!settings.get_bool("InputBohr")); in main_guarded()
127 std::string filename=std::string(libloc)+"/"+atomfile; in main_guarded()
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| H A D | geometry.cpp | 516 std::string atomfile=settings.get_string("System"); in main_guarded() local
517 const std::vector<atom_t> origgeom=load_xyz(atomfile,!settings.get_bool("InputBohr")); in main_guarded()
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| /dports/graphics/raster3d/Raster3D_3.0-7/examples/msms/ |
| H A D | msms2r3d.c | 20 FILE *atomfile, *r3dfile; in main() local
126 atomfile = fopen(atomname,"r"); in main()
127 if (!atomfile) in main()
136 fgets( line, sizeof(line), atomfile ); in main()
148 fclose(atomfile); in main()
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| /dports/science/ergo/ergo-3.8/source/matrix/ |
| H A D | general.h | 179 char* atomfile(atomsPath); in read_xyz()
180 std::ifstream input(atomfile); in read_xyz()
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| /dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
| H A D | next.rst | 47 *atomfile*\ -style variable reads the next set of lines (one per atom)
58 *File*\ -style and *atomfile*\ -style variables are exhausted when the
65 next command is used with *atomfile*\ -style variables, the next set of
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| H A D | variable.rst | 43 *atomfile* arg = filename
120 commands). Variables of style *atomfile* can be used anywhere in an
352 For the *atomfile* style, a filename is provided which contains one or
356 When an atomfile-style variable is defined, the file is opened and the
884 "v_foo", just "foo"). It must be for a file-style or atomfile-style
896 For atomfile-style variables, the current per-atom values stored by
897 the atomfile-style variable are returned by the function. And the
995 variable can be of any style except *vector* or *atom* or *atomfile*
1151 global numeric values, and atom-style and atomfile-style variables
1156 including a vector_style or atom-style or atomfile-style. For these
[all …]
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| H A D | set.rst | 203 keywords allow an :doc:`atom-style or atomfile-style variable
220 :doc:`variable <variable>` doc page, atomfile-style variables can be
227 Atom-style and atomfile-style variables return floating point
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| H A D | fix_rigid_meso.rst | 23 v_varname = an atom-style or atomfile-style variable
142 :doc:`atom-style or atomfile-style variable <variable>` can be used; the
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| H A D | fix_rigid.rst | 77 v_varname = an atom-style or atomfile-style variable
141 variable bodyid atomfile bodies.txt
301 can be used. Or an :doc:`atom-style or atomfile-style variable
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| H A D | group.rst | 235 or atomfile-style variable. The variable is evaluated and atoms whose
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| H A D | fix_property_atom.rst | 209 Note that :doc:`atomfile-style variables <variable>` can also be used
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| H A D | Howto_output.rst | 295 atomfile-style variables generate a global scalar value, global vector
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| H A D | compute_chunk_atom.rst | 290 *atomfile* style :doc:`variable <variable>` must follow which has been
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| H A D | Errors_messages.rst | 1228 *Cannot use atomfile-style variable unless atom map exists*
5470 Only file-style or atomfile-style variables can be used with next().
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| /dports/science/lammps/lammps-stable_29Sep2021/examples/rigid/ |
| H A D | in.rigid.atomfile | 26 variable bodies atomfile bodies.txt
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| H A D | log.27Nov18.rigid.atomfile.g++.1 | 41 variable bodies atomfile bodies.txt
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| H A D | log.27Nov18.rigid.atomfile.g++.4 | 41 variable bodies atomfile bodies.txt
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
| H A D | main.cpp | 886 std::string atomfile=settings.get_string("System"); in main_guarded() local
887 if(file_exists(atomfile)) in main_guarded()
888 atoms=load_xyz(atomfile,!settings.get_bool("InputBohr")); in main_guarded()
893 std::string filename=std::string(libloc)+"/"+atomfile; in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
| H A D | main.cpp | 885 std::string atomfile=settings.get_string("System"); in main_guarded() local
886 if(file_exists(atomfile)) in main_guarded()
887 atoms=load_xyz(atomfile,!settings.get_bool("InputBohr")); in main_guarded()
892 std::string filename=std::string(libloc)+"/"+atomfile; in main_guarded()
|