Trisurf Monte Carlo simulator
Samo Penic
2016-05-15 38cb4ac927272256b636c014a9aec1a119958fb6
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdio.h>
#include<math.h>
#include<stdlib.h>
#include "general.h"
#include "vertex.h"
#include "bond.h"
#include "triangle.h"
#include "cell.h"
#include "vesicle.h"
#include "io.h"
#include "initial_distribution.h"
#include "frame.h"
#include "timestep.h"
#include "poly.h"
#include "sh.h"
#include "shcomplex.h"
#include "dumpstate.h"
#include "restore.h"
 
#include <fcntl.h>
/** Entrance function to the program
  * @param argv is a number of parameters used in program call (including the program name
  * @param argc is a pointer to strings (character arrays) which holds the arguments
  * @returns returns 0 on success, any other number on fail.
*/
 
int main(int argv, char *argc[]){
    ts_vesicle *vesicle;
    ts_tape *tape;
    ts_uint start_iteration=0;
    force_from_tape=0;
    /* create lock file */
    createPidFile("ts_trisurf",".lock",0);
    parse_args(argv,argc); // sets global variable command_line_args (defined in io.h)
    ts_fprintf(stdout,"TRISURF-NG v. %s, compiled on: %s %s.\n", TS_VERSION, __DATE__, __TIME__);
    ts_fprintf(stdout,"Programming done by: Samo Penic and Miha Fosnaric\n");
    ts_fprintf(stdout,"Released under terms of GPLv3\n");
    ts_fprintf(stdout,"Starting program...\n\n");
//    vesicle = parseDump("timestep_000000.vtu");
//        run_simulation(vesicle, vesicle->tape->mcsweeps, vesicle->tape->inititer, vesicle->tape->iterations, 1);
 
    if(command_line_args.dump_from_vtk[0]!=0){
        ts_fprintf(stdout,"************************************************\n");
        ts_fprintf(stdout,"**** Restoring vesicle from VTK points list ****\n");
        ts_fprintf(stdout,"************************************************\n\n");
        vesicle = parseDump(command_line_args.dump_from_vtk);
        tape = vesicle->tape;
        int arguments_no;
        FILE *fd=fopen(".status","r");
        if(fd!=NULL){
            arguments_no=fscanf(fd,"%u", &start_iteration);
            if(arguments_no==0){
                ts_fprintf(stdout,"No information of start iteration in .status file");
                }
            fclose(fd);
            start_iteration++;
        }
        else
            ts_fprintf(stdout,"No .status file. The iteration count will start from 0");
/* Here you should read new tape file, reassign some values in vertex from the tape and assign read tape to vesicle->tape */
//        tape=parsetape(command_line_args.tape_fullfilename);
  //      vesicle=vtk2vesicle(command_line_args.dump_from_vtk,tape);
    }
    else if(command_line_args.force_from_tape){
        ts_fprintf(stdout,"************************************************\n");
        ts_fprintf(stdout,"**** Generating initial geometry from tape *****\n");
        ts_fprintf(stdout,"************************************************\n\n");
        tape=parsetape(command_line_args.tape_fullfilename);
        vesicle=create_vesicle_from_tape(tape);
    } else {
 
        ts_fprintf(stdout,"**********************************************************************\n");
        ts_fprintf(stdout,"**** Recreating vesicle from dump file and continuing simulation *****\n");
        ts_fprintf(stdout,"**********************************************************************\n\n");
        tape=parsetape(command_line_args.tape_fullfilename);
        vesicle=restore_state(&start_iteration);
        if(vesicle==NULL){
            ts_fprintf(stderr, "Dump file does not exist or is not a regular file! Did you mean to invoke trisurf with --force-from-tape option?\n\n");
            return 1;
        }
        // nove vrednosti iz tapea...
        vesicle->bending_rigidity=tape->xk0;
        vtx_set_global_values(vesicle);
        vesicle->pswitch =tape->pswitch;
        vesicle->pressure=tape->pressure;
        vesicle->dmax=tape->dmax*tape->dmax;
        poly_assign_filament_xi(vesicle,tape);
        free(vesicle->tape);
        vesicle->tape=tape;
        vesicle->clist->dmin_interspecies = tape->dmin_interspecies*tape->dmin_interspecies;
 
 
 
        /* spherical harmonics */
        if(tape->shc>0){
            vesicle->sphHarmonics=complex_sph_init(vesicle->vlist,tape->shc);
        }
        else {
            vesicle->sphHarmonics=NULL;
        }
 
        if(command_line_args.reset_iteration_count) start_iteration=tape->inititer;
        else start_iteration++;
 
        if(start_iteration>=tape->iterations){
            ts_fprintf(stdout, "Simulation already completed. if you want to rerun it try with --force-from-tape or --reset-iteration-count\n\n");
            return 0;
        }
 
    /* if requested in tape, we can have smaller number of polymeres attached to membrane than the number of polymeres in dump file */
        if(vesicle->tape->npoly != vesicle->poly_list->n){
 
        ts_fprintf(stdout,"(INFO) the number of polymeres attached to membrane in tape is different than a number of polymeres in dump file!\n");
        if(vesicle->tape->npoly > vesicle->poly_list->n){
            ts_fprintf(stdout,"(INFO) It is possible to decrease the number of polymeres on the membrane, but it is not allowed to increase its number. The maximal allowed number in tape is %d The execution of program will terminate!\n",vesicle->poly_list->n);
            fatal("Terminating due to increase of number of polymeres",1);
        } else {
            remove_random_polymeres(vesicle->poly_list, vesicle->poly_list->n - vesicle->tape->npoly);
            ts_fprintf(stdout,"(INFO)\n(INFO) The new number of polymeres from tape is %d.\n\n",vesicle->poly_list->n);
 
        }
        }
    }
 
    run_simulation(vesicle, tape->mcsweeps, tape->inititer, tape->iterations, start_iteration);
    write_master_xml_file(command_line_args.output_fullfilename);
    write_dout_fcompat_file(vesicle,"dout");
    vesicle_free(vesicle);
    tape_free(tape);
    return 0; //program finished perfectly ok. We return 0.