From 978e52dad1ade8ab82871846e52449a064c201ac Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Thu, 11 Sep 2014 15:57:16 +0000
Subject: [PATCH] continuation of trisurf scripts
---
src/main.c | 26 ++++++++++++++++++++++----
1 files changed, 22 insertions(+), 4 deletions(-)
diff --git a/src/main.c b/src/main.c
index e67764d..7d3726a 100644
--- a/src/main.c
+++ b/src/main.c
@@ -1,5 +1,6 @@
#include<stdio.h>
#include<math.h>
+#include<stdlib.h>
#include "general.h"
#include "vertex.h"
#include "bond.h"
@@ -31,14 +32,14 @@
ts_fprintf(stdout,"************************************************\n");
ts_fprintf(stdout,"**** Generating initial geometry from tape *****\n");
ts_fprintf(stdout,"************************************************\n\n");
- tape=parsetape("tape");
+ 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("tape");
+ 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");
@@ -51,9 +52,12 @@
vesicle->pressure=tape->pressure;
vesicle->dmax=tape->dmax*tape->dmax;
poly_assign_filament_xi(vesicle,tape);
- tape_free(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);
@@ -69,10 +73,24 @@
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("test.pvd");
+ write_master_xml_file(command_line_args.output_fullfilename);
write_dout_fcompat_file(vesicle,"dout");
vesicle_free(vesicle);
tape_free(tape);
--
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