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lammps/tools/pymol_asphere/src/asphere_vis.cpp

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/***************************************************************************
asphere_vis.cpp
-------------------
Convert a Lammps trajectory to a Pymol CGO trajectory
__________________________________________________________________________
This file is part of the Graphics Utilities package for command-line
access to Graphics Library functions
__________________________________________________________________________
begin : Fri Jan 12 2007
copyright : (C) 2007 by W. Michael Brown
email : wmbrown@sandia.gov
***************************************************************************/
#include "commandline.h"
#include "glsurface.h"
#include <limits>
#include <cstring>
// Describe the program parameters
void Describe(CommandLine &cl,ostream &out);
// Parse the command line parameters
void HandleArgs(CommandLine &cl, int argc, char *argv[], Error *error);
// Parse past an ITEM line in the lammps dump file
bool parse_to(const char *token,ifstream &in);
int main(int argc, char *argv[]) {
CommandLine cl;
Error error;
Colors colors;
FileIterator fi;
// Parse the command line
HandleArgs(cl,argc,argv,&error);
// ----------------- Set up file names
if (cl['s']) {
fi.set_file_header(a::namewoext(cl.argstring(' ',2))+".");
fi.set_file_extensions("."+a::extension(cl.argstring(' ',2)));
fi.set_lead_zeros(4);
}
// ----------------- Get the frame interval
unsigned start_frame=0;
unsigned skip=0;
unsigned end_frame=std::numeric_limits<unsigned>::max();
if (cl['i']) {
start_frame=cl.argint('i',0);
skip=cl.argint('i',1);
end_frame=cl.argint('i',2);
}
// ----------------- Assign default atom type info
unsigned max_atom_types=1000;
vector<cPt> shapes;
vector<colorPt> color_list;
vector<double> alpha_list;
vector<bool> spherical;
shapes.assign(max_atom_types,cPt(0.5,0.5,0.5));
color_list.assign(max_atom_types,colors["blue"]);
alpha_list.assign(max_atom_types,1.0);
spherical.assign(max_atom_types,true);
// ----------------- Get the atom type info from a flavor file
unsigned atom_type;
cPt shape;
string color;
double alpha,diameter_x,diameter_y,diameter_z;
unsigned num_types=0;
char iline[5000];
ifstream in;
a::fileopen(in,cl.argstring(' ',0),error);
while (!in.eof()) {
in.getline(iline,500);
if (!in || in.eof())
break;
istringstream line_in(iline);
line_in >> atom_type;
if (!line_in || line_in.eof())
break;
if (atom_type>max_atom_types)
error.generate_error(0,"asphere_vis",
"asphere_vis will not handle atom types greater than "+
a::itoa(max_atom_types));
line_in >> color >> alpha >> diameter_x;
num_types++;
if (!line_in)
error.generate_error(0,"asphere_vis",
"Improperly formatted flavor_file at line:\n "+
string(iline));
color_list[atom_type]=colors[color];
alpha_list[atom_type]=alpha;
line_in >> diameter_y;
if (!line_in) {
shapes[atom_type].x=diameter_x/2.0;
continue;
}
line_in >> diameter_z;
if (!line_in)
error.generate_error(0,"asphere_vis",
"Improperly formatted flavor_file at line:\n "+
string(iline));
shapes[atom_type]=cPt(diameter_x/2.0,diameter_y/2.0,diameter_z/2.0);
spherical[atom_type]=false;
}
error.note[9] << "Read in " << num_types << " atom types from flavor_file.\n";
a::fileclose(in,error);
// ----------------- Get the triangles per ellipsoid
unsigned ellip_res=10;
if (cl['r'])
ellip_res=cl.argint('r',0);
if (ellip_res==0) {
error.addwarning(0,9,"asphere_vis","Cannot use -r 0. Setting to 10.");
ellip_res=10;
}
a::fileopen(in,cl.argstring(' ',1),error);
ofstream out;
if (!cl['s']) {
a::fileopen(out,cl.argstring(' ',2),error);
}
// ----------------- Get the bounding box
GLSurface glb;
bool bound_found=false;
if (!cl['o']) {
if (parse_to("ITEM: BOX BOUNDS",in)) {
bound_found=true;
cPt bound[2];
in >> bound[0].x >> bound[1].x;
in >> bound[0].y >> bound[1].y;
in >> bound[0].z >> bound[1].z;
Vertex v;
v.transparency=1;
v.valid_normal=false;
v.color=colors["white"];
for (unsigned i=0; i<2; i++)
for (unsigned j=0; j<2; j++)
for (unsigned k=0; k<2; k++) {
v.cpt=cPt(bound[i].x,bound[j].y,bound[k].z);
glb.addvertex(v);
}
glb.addline(0,1);
glb.addline(0,2);
glb.addline(0,4);
glb.addline(1,3);
glb.addline(1,5);
glb.addline(2,3);
glb.addline(2,6);
glb.addline(3,7);
glb.addline(4,5);
glb.addline(4,6);
glb.addline(5,7);
glb.addline(6,7);
if (!cl['s'])
glb.writelines(out,"gridb");
out << "cmd.set('cgo_dot_width',8)\n";
} else
error.addwarning(0,9,"asphere_vis",
"Could not find ITEM: BOX BOUNDS in input file. No box output.");
}
if (!in)
error.generate_error(0,"asphere_vis",
"Error reading ITEM: BOX BOUNDS.");
a::fileclose(in,error);
// ----------------- Generate the frames
unsigned frame=0;
unsigned max_frame=std::numeric_limits<unsigned>::max();
if (cl['f'])
max_frame=cl.argint('f',0);
a::fileopen(in,cl.argstring(' ',1),error);
// ----------------- Get to the start frame
while (frame<start_frame)
if (!parse_to("ITEM: ATOMS",in))
error.generate_error(0,"asphere_vis",
"Could not find first frame in interval in dump file.");
else
frame++;
unsigned wrote=0;
Vertex v;
while (true) {
// ----------------- Get the atom count
unsigned atom_count;
if (parse_to("ITEM: NUMBER OF ATOMS",in))
in >> atom_count;
else
break;
if (!in)
error.generate_error(0,"asphere_vis",
"Error reading ITEM: NUMBER OF ATOMS in input file.");
if (frame>end_frame)
break;
if (!parse_to("ITEM: ATOMS",in))
break;
GLSurface gls;
unsigned id, atom_type;
cPt atom_center;
Quaternion q;
for (unsigned i=0; i<atom_count; i++) {
in.getline(iline,5000);
istringstream line_in(iline);
line_in >> id >> atom_type;
if (atom_type>max_atom_types)
error.generate_error(0,"asphere_vis",
"asphere_vis will not handle atom types greater than "+
a::itoa(max_atom_types));
line_in >> atom_center;
if (spherical[atom_type]==false)
line_in >> q;
if (!line_in) {
error.addwarning(0,9,"asphere_vis","Error reading frame: "+
a::itoa(frame));
break;
}
if (spherical[atom_type]) {
v.cpt=atom_center;
v.color=color_list[atom_type];
v.transparency=alpha_list[atom_type];
gls.addvertex(v);
gls.add_sphere(gls.size_vertices()-1,shapes[atom_type].x);
} else {
gls.add_ellipsoid(atom_center,shapes[atom_type],q,color_list[atom_type],
alpha_list[atom_type],ellip_res);
}
}
if (!in)
break;
if (cl['s']) {
if (cl['b'])
fi.set_file_num(frame);
a::fileopen(out,fi.nextfilename(),error);
if (!cl['o']) {
glb.writelines(out,"gridb");
out << "cmd.set('cgo_dot_width',8)\n";
}
}
gls.writetris(out,"ellipse");
if (gls.size_spheres()!=0)
gls.writespheres(out,"spheres");
if (cl['s'])
a::fileclose(out,error);
wrote++;
frame++;
if (frame==max_frame)
break;
for (unsigned i=0; i<skip; i++)
if (!parse_to("ITEM: ATOMS",in))
break;
else
frame++;
}
if (frame==0)
error.addwarning(0,9,"asphere_vis",
"Could not find any frams in input_file!");
if (cl['i'] && frame<end_frame) {
error.buffer() << "Only found " << frame << " frames in input file.";
error.addbuf(0,9,"asphere_vis");
}
if (bound_found)
out << "cmd.zoom(\"gridb\",animate=-1)\n";
cout << "Wrote " << wrote << " frames to output file.\n";
a::fileclose(out,error);
return 0;
}
void Describe(CommandLine &cl,ostream &out) {
string name=cl.program_name();
string progname=a::strcenter(name,70);
string gridversion=a::strcenter("Graphics Library Version 0.2",70);
out << endl << progname << endl << gridversion << endl
<< "______________________________________________________________________\n"
<< a::strcenter("W. Michael Brown",70) << endl
<< a::strcenter("1/12/2007",70) << endl
<< "______________________________________________________________________\n"
<< "Tool for LAMMPS trajectory visualization in Pymol.\n\n"
<< cl.format_synopsis("","","") << endl << endl
<< "Use '" << name << " -h > " << name
<< ".1' to generate a man page for this\n"
<< "program and type 'man ./" << name << ".1' for help\n"
<< "______________________________________________________________________\n";
return;
}
void HandleArgs(CommandLine &cl, int argc, char *argv[], Error *error) {
// Arguments
cl.addmanditory(' ',3);
cl.addargname(' ',"flavor_file");
cl.addargname(' ',"dump_file");
cl.addargname(' ',"output_py_file");
cl.add('f',1);
cl.addargname('f',"max_frame");
cl.adddescription('f',"Do not write more than max_frame frames to the output file.");
cl.add('r',1);
cl.addargname('r',"ellip_res");
cl.adddescription('r',"Resolution of ellipsoids in PyMol. The number of triangles per ellipsoid is equal to 2*(ellip_res^2). Default is 10.");
cl.add('s',0);
cl.adddescription('s',"Output the results into separate .py files. The filename and extension for the output files is taken from output_py_file.");
cl.add('i',3);
cl.addargname('i',"start_frame");
cl.addargname('i',"skip");
cl.addargname('i',"end_frame");
cl.adddescription('i',"Render the specified frame interval inclusive between start_frame and end_frame. skip gives the number of frames to skip between each rendered frame. A value of 0 outputs every frame between start_frame and end_frame. The first frame in the dump file is frame 0.");
cl.add('b',0);
cl.adddescription('b',"When used with -s, the option will number the filenames based on the frame number. By default, they are numbered consequtively from zero.");
cl.add('o',0);
cl.adddescription('o',"Do not output the outline for the simulation box.");
// Stuff for every executable
cl.addhelp('h',0);
cl.adddescription('h',"Print out the man page for help");
cl.add('n',1);
cl.addargname('n',"notice_level");
cl.adddescription('n',"Set the degree of program output. Use: \n\n\t-n 0\tNo output\n\t-n 10\tNormal program output\n\t-n 20\tParameters useful for reproducing the results\n\t-n 30\tAll output");
// Short Description
cl.addtoman_chapter("NAME","Tools for ellipsoid visualization in PyMol of a LAMMPS trajectory.");
// Version
cl.addtoman_chapter("VERSION","Version 0.2");
// Full Description
const string desc[22]={
"Tool for converting LAMMPS trajectories into compiled graphics objects for ",
"visualization in PyMol. The flavor_file is an input file that describes ",
"the color, transparency, and size/shape of each atom type. The flavor_file ",
"consists of two possible line formats. For spherical particles, the format ",
"is:\n\n",
"\t\\fIatom_type color alpha diameter\\fR\n\n",
"where alpha is used to adjust the transparency of the particle. For ",
"ellipsoidal particles, the format is:\n\n"
"\t\\fIatom_type color alpha diameter_x diameter_y diameter_z\\fR\n\n",
"Ellipsoidal and spherical line formats can be mixed in the same flavor_file ",
"For any atom type not listed in the flavor_file a blue sphere of size 1 is ",
"assumed.\n\n",
"The dump_file is a LAMMPS trajectory. For atom types specified as spherical ",
"in the flavor_file, the dump_file must contain \\fItag type x y z\\fR as ",
"the first columns. For atom types specified as ellipsoidal in the ",
"flavor_file, the columns are \\fItag type x y z quatw quati quatj quatk\\fR.",
"The latter can be gerenated, for example, with the ",
"LAMMPS dump_style custom command with the following arguments in order:\n\n",
"\t\\fItag type x y z quatw quati quatj quatk\\fR\n\n",
"The output file is a python file for input to Pymol. This can be viewed ",
"from the command line using \\fIpymol output.py\\fR or by using the \\fIrun\\fR ",
"command from within Pymol."
};
cl.addtoman_chapter("DESCRIPTION",22,desc);
Colors colors;
cl.addtoman_chapter("AVAILABLE COLORS",colors.colorlist());
// Authors
cl.addtoman_chapter("AUTHORS","W. Michael Brown");
// Parse the commandline
if (!cl.parse(argc,argv,error)) {
Describe(cl,cout);
error->generate_error(0,a::filenameonly(argv[0]),"Bad Command Line\n");
}
// Set the notice level
if (cl['n'])
error->note.set_notice_level(cl.argint('n',0));
// Generate a notice with the command line for records purposes
string cm=cl.program_name();
for (int j=1; j<argc; j++)
cm+=' '+string(argv[j]);
cm+="\n";
error->note.notice(19,"CommandLine",cm);
// Output the help
if (cl['h']) {
cl.write_man_page(cout,"0.2","Graphics Utilities");
exit(0);
}
}
// Parse past an ITEM line in the lammps dump file
bool parse_to(const char * token,ifstream &in) {
char iline[5000];
while (true) {
in.getline(iline,5000);
if (in.eof() || !in)
return false;
if (strncmp(token,iline,strlen(token))==0)
return true;
}
}
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