Trisurf Monte Carlo simulator
Samo Penic
2019-10-19 4ca00dc38c72f67dc714fbb45b3006afec097c9c
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/* vim: set ts=4 sts=4 sw=4 noet : */
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include <libxml/xmlmemory.h>
#include <libxml/parser.h>
#include <general.h>
#include <restore.h>
#include <snapshot.h>
#include <zlib.h>
#include "vesicle.h"
#include "vertex.h"
#include "triangle.h"
#include "bond.h"
#include "energy.h"
#include "poly.h"
#include "initial_distribution.h"
#include "io.h"
#include <math.h>
 
ts_vesicle *parseDump(char *dumpfname) {
    xmlDocPtr doc;
    xmlNodePtr cur, cur1,cur2;
    ts_vesicle *vesicle=NULL;
    doc = xmlParseFile(dumpfname);
    int i;
    if (doc == NULL ) {
        fatal("Dump file could not be found or parsed. It is correct file?",1);
    }
    
    cur = xmlDocGetRootElement(doc);
    
    if (cur == NULL) {
        fatal("Dump file is empty.",1);
    }
    
    if (xmlStrcmp(cur->name, (const xmlChar *) "VTKFile")) {
        fatal("document of the wrong type, root node != story",1);
    }
    
    cur = cur->xmlChildrenNode;
    while (cur != NULL) {
 
        if ((!xmlStrcmp(cur->name, (const xmlChar *)"tape"))){
            setGlobalTapeTXTfromTapeTag(doc, cur);
        }
 
        if ((!xmlStrcmp(cur->name, (const xmlChar *)"trisurf"))){
            vesicle=parseTrisurfTag(doc, cur);
        }
        // START Point Position data &  Bonds
        if ((!xmlStrcmp(cur->name, (const xmlChar *)"UnstructuredGrid"))){
            cur1 = cur->xmlChildrenNode;
            while(cur1!=NULL){
                if ((!xmlStrcmp(cur1->name, (const xmlChar *)"Piece"))){
                    cur2=cur1->xmlChildrenNode;
                    while(cur2!=NULL){
                        if ((!xmlStrcmp(cur2->name, (const xmlChar *)"PointData"))){
                            if(vesicle!=NULL)
                                parseXMLPointData(vesicle,doc,cur2);
                        }
                        if ((!xmlStrcmp(cur2->name, (const xmlChar *)"Points"))){
                            //fprintf(stderr,"Found point data\n");
                            if(vesicle!=NULL)
                                //fprintf(stderr,"Fils: %ld, Nfono: %ld\n", vesicle->tape->nfil, vesicle->tape->nfono);
                                parseXMLVertexPosition(vesicle, doc, cur2);
                        }
                        if ((!xmlStrcmp(cur2->name, (const xmlChar *)"Cells"))){
                        //fprintf(stderr,"Found cell(Bonds) data\n");
                            if(vesicle!=NULL)
                                parseXMLBonds(vesicle, doc, cur2);
                        }
                        cur2=cur2->next;
                    }    
                }
                cur1 = cur1->next;
            }
        }
        // END Point Position data & Bonds
    cur = cur->next;
    }
    xmlFreeDoc(doc);
 
//    vesicle->poly_list=init_poly_list(0, 0, vesicle->vlist, vesicle);
    set_vesicle_values_from_tape(vesicle);
    init_normal_vectors(vesicle->tlist);
    mean_curvature_and_energy(vesicle);
    sweep_attraction_bond_energy(vesicle);
    if(vesicle->tape->stretchswitch==1){
        vesicle->tlist->a0=sqrt(3)/4.0*pow((vesicle->tape->dmax+1.0)/2.0,2);  
        for(i=0;i<vesicle->tlist->n;i++){
            stretchenergy(vesicle, vesicle->tlist->tria[i]);
        }
    }
/* TODO: filaments */
 
//    ts_fprintf(stdout,"Restoration completed\n");
//    write_vertex_xml_file(vesicle,999);
//    vesicle_free(vesicle);
//    exit(0);
    return vesicle;
}
 
ts_bool setGlobalTapeTXTfromTapeTag(xmlDocPtr doc, xmlNodePtr cur){
    xmlChar *tape = xmlNodeListGetString(doc, cur->xmlChildrenNode, 1);
    strcpy(tapetxt,(char *)tape);
    xmlFree(tape);
    return TS_SUCCESS;
}
 
 
/* this is a parser of additional data in xml */
ts_vesicle *parseTrisurfTag(xmlDocPtr doc, xmlNodePtr cur){
    //fprintf(stderr,"Parsing trisurf tag\n");
    xmlNodePtr child;
 
#ifdef COMPRESS
    /* base64decode */
    size_t cLen;
    /*size_t tLen;
    const unsigned char test[]="Test";
    char *cTest=base64_encode(test, 4,&tLen);
    unsigned char *cuTest=base64_decode((char *)cTest,tLen,&tLen);
    cuTest[tLen]=0;
    fprintf(stderr,"%s\n",cuTest);
    */
    xmlChar *b64=xmlNodeListGetString(doc, cur->xmlChildrenNode, 1);
    unsigned char *compressed=base64_decode((char *)b64,strlen((char *)b64)-1,&cLen);
    /* uncompress */
    unsigned char *subtree=(unsigned char *)malloc(512000*sizeof(unsigned char)); /* TODO: again, the uncompressed string must not exceed this */
    z_stream infstream;
    infstream.zalloc = Z_NULL;
    infstream.zfree = Z_NULL;
    infstream.opaque = Z_NULL;
    infstream.avail_in = (ts_uint)cLen; // size of input
        infstream.next_in = compressed; // input char array
        infstream.avail_out = (ts_uint)512000; // size of output
        infstream.next_out = subtree; // output char array
     
        // the actual DE-compression work.
        inflateInit(&infstream);
        inflate(&infstream, Z_NO_FLUSH);
        inflateEnd(&infstream);    
    //fprintf(stderr,"%lu\n",cLen);
    subtree[infstream.total_out]='\0'; //zero terminate string    
    //fprintf(stderr,"%s\n",subtree);
    
    free(subtree);
#endif
    /*parse xml subtree */
    xmlChar *nvtx, *npoly, *nmono;
    nvtx = xmlGetProp(cur, (xmlChar *)"nvtx");
    npoly=xmlGetProp(cur, (xmlChar *)"npoly");
    nmono=xmlGetProp(cur, (xmlChar *)"nmono");
    ts_tape *tape=parsetapebuffer(tapetxt);
    //fprintf(stderr,"nvtx=%u\n",atoi((char *)nvtx));
    //TODO: check if nvtx is in agreement with nshell from tape
    ts_vesicle *vesicle=init_vesicle(atoi((char *)nvtx),tape->ncxmax,tape->ncymax,tape->nczmax,tape->stepsize);
//    vesicle->poly_list=init_poly_list(atoi((char *)npoly),atoi((char *)nmono), vesicle->vlist, vesicle);
    vesicle->poly_list=init_empty_poly_list(atoi((char *)npoly),atoi((char *)nmono));
    xmlFree(nvtx);
    xmlFree(npoly);
    xmlFree(nmono);
 
    child = cur->xmlChildrenNode;
    while (child != NULL) {
        if ((!xmlStrcmp(child->name, (const xmlChar *)"vtxn"))){
            parseTrisurfVtxn(vesicle->vlist, doc, child);
        }
        if ((!xmlStrcmp(child->name, (const xmlChar *)"tria"))){
            parseTrisurfTria(vesicle, doc, child);
        }
        if ((!xmlStrcmp(child->name, (const xmlChar *)"trianeigh"))){
            parseTrisurfTriaNeigh(vesicle, doc, child);
        }
         if ((!xmlStrcmp(child->name, (const xmlChar *)"tristar"))){
            parseTrisurfTristar(vesicle, doc, child);
        }
         if ((!xmlStrcmp(child->name, (const xmlChar *)"nucleus"))){
            parseTrisurfNucleus(vesicle, doc, child);
        }
          if ((!xmlStrcmp(child->name, (const xmlChar *)"constant_volume"))){
            parseTrisurfConstantVolume(doc, child);
        }
          if ((!xmlStrcmp(child->name, (const xmlChar *)"constant_area"))){
            parseTrisurfConstantArea(doc, child);
        }
 
 
    child = child->next;
    }
 
    vesicle->tape=tape;
//    set_vesicle_values_from_tape(vesicle);
    return vesicle;
}
 
 
 
/* Low level tags parsers */
ts_bool parseTrisurfConstantVolume(xmlDocPtr doc, xmlNodePtr cur){
    xmlChar *cvol = xmlNodeListGetString(doc, cur->xmlChildrenNode, 1);
    char *n=(char *)cvol;
    V0=atof(n);
    xmlFree(cvol);
    return TS_SUCCESS;
}
ts_bool parseTrisurfConstantArea(xmlDocPtr doc, xmlNodePtr cur){
    xmlChar *carea = xmlNodeListGetString(doc, cur->xmlChildrenNode, 1);
    char *n=(char *)carea;
    A0=atof(n);
    xmlFree(carea);
    return TS_SUCCESS;
}
 
ts_bool parseTrisurfNucleus(ts_vesicle *vesicle, xmlDocPtr doc, xmlNodePtr cur){
    xmlChar *coords = xmlNodeListGetString(doc, cur->xmlChildrenNode, 1);
    char *n=(char *)coords;
    char *token=strtok(n," ");
    ts_uint i;
    for(i=0;i<3;i++){
        vesicle->nucleus_center[i]=atof(token);
        token=strtok(NULL," ");
    }
    xmlFree(coords);
    return TS_SUCCESS;
}
 
ts_bool parseTrisurfVtxn(ts_vertex_list *vlist, xmlDocPtr doc, xmlNodePtr cur){
 
    xmlChar *chari;
    xmlChar *neighs;
    char *n;
    char *token;
    ts_uint neighi;
    ts_uint i;
    chari = xmlGetProp(cur, (xmlChar *)"idx");
    i=atoi((char *)chari);
    xmlFree(chari);
    ts_vertex *vtx=vlist->vtx[i];
    neighs = xmlNodeListGetString(doc, cur->xmlChildrenNode, 1);
    //fprintf(stderr,"Found neigh for vtx %u that seems to have index %u with neighs=%s\n",i,vtx->idx,neighs);
 
    n=(char *)neighs;
    token=strtok(n," ");
    while(token!=NULL){
        neighi=atoi(token);
        //fprintf(stderr,"%u", neighi);
        vtx_add_neighbour(vtx,vlist->vtx[neighi]);
        token=strtok(NULL," ");
    }    
    xmlFree(neighs);
    return TS_SUCCESS;
}
 
ts_bool parseTrisurfTria(ts_vesicle *vesicle, xmlDocPtr doc, xmlNodePtr cur){
    xmlChar *triangles;
    char *tria;
    char *vtx[3];
    
    ts_uint i,j;
    triangles = xmlNodeListGetString(doc, cur->xmlChildrenNode, 1);
    tria=(char *)triangles;
    vtx[0]=strtok(tria," ");
    for(i=1;i<3;i++)    vtx[i]=strtok(NULL," ");
    j=0;
    while(vtx[2]!=NULL){
        triangle_add(vesicle->tlist, vesicle->vlist->vtx[atoi(vtx[0])],vesicle->vlist->vtx[atoi(vtx[1])],vesicle->vlist->vtx[atoi(vtx[2])]);
        for(i=0;i<3;i++)    vtx[i]=strtok(NULL," ");
        j++;
    }    
    //fprintf(stderr,"Parsing triangles %s j=%d\n",triangles,j);    
 
    xmlFree(triangles);
    return TS_SUCCESS;
}
 
 
ts_bool parseTrisurfTriaNeigh(ts_vesicle *vesicle, xmlDocPtr doc, xmlNodePtr cur){
    xmlChar *triangles;
    char *tria;
    char *ntria[3];
    ts_uint i,j;
    triangles = xmlNodeListGetString(doc, cur->xmlChildrenNode, 1);
    tria=(char *)triangles;
    ntria[0]=strtok(tria," ");
    for(i=1;i<3;i++)    ntria[i]=strtok(NULL," ");
    j=0;
    while(ntria[2]!=NULL){
        triangle_add_neighbour(vesicle->tlist->tria[j],vesicle->tlist->tria[atoi(ntria[0])]);
        triangle_add_neighbour(vesicle->tlist->tria[j],vesicle->tlist->tria[atoi(ntria[1])]);
        triangle_add_neighbour(vesicle->tlist->tria[j],vesicle->tlist->tria[atoi(ntria[2])]);
        j++;
        for(i=0;i<3;i++)    ntria[i]=strtok(NULL," ");
    }    
    //fprintf(stderr,"Parsing triangle neighbors j=%d\n",j);    
 
    xmlFree(triangles);
    return TS_SUCCESS;
}
 
 
ts_bool parseTrisurfTristar(ts_vesicle *vesicle, xmlDocPtr doc, xmlNodePtr cur){
 
    xmlChar *chari;
    xmlChar *tristar;
    char *t;
    char *token;
    ts_uint neighi;
    ts_uint i;
    chari = xmlGetProp(cur, (xmlChar *)"idx");
    i=atoi((char *)chari);
    xmlFree(chari);
    ts_vertex *vtx=vesicle->vlist->vtx[i];
    tristar = xmlNodeListGetString(doc, cur->xmlChildrenNode, 1);
//    fprintf(stderr,"Found tristar for vtx %u that seems to have index %u with tristar=%s\n",i,vtx->idx,tristar);
 
    t=(char *)tristar;
    token=strtok(t," ");
    while(token!=NULL){
        neighi=atoi(token);
        //fprintf(stderr,"%u", neighi);
        vertex_add_tristar(vtx,vesicle->tlist->tria[neighi]);
        token=strtok(NULL," ");
    }    
    xmlFree(tristar);
    return TS_SUCCESS;
}
 
/* this parses the data for vertices (like spontaneous curvature, etc.) */
ts_bool parseXMLPointData(ts_vesicle *vesicle,xmlDocPtr doc, xmlNodePtr cur){
    xmlNodePtr child = cur->xmlChildrenNode;
    xmlChar *property_name;
    xmlChar *values;
    char *vals;
    char *token;
    int idx, polyidx, monoidx, filidx, fonoidx;
    while (child != NULL) {
        if ((!xmlStrcmp(child->name, (const xmlChar *)"DataArray"))){
            property_name=xmlGetProp(child, (xmlChar *)"Name");
        //    fprintf(stderr,"Name: %s\n", property_name);
            if(!xmlStrcmp(property_name,(const xmlChar *)"spontaneous_curvature")){
                values=xmlNodeListGetString(doc,child->xmlChildrenNode,1);
                vals=(char *)values;
                token=strtok(vals," ");
                idx=0;
                while(token!=NULL){
                    if(idx<vesicle->vlist->n){
                        vesicle->vlist->vtx[idx]->c=atof(token);
                    } else if(vesicle->tape->nmono && vesicle->tape->npoly && idx<vesicle->vlist->n+vesicle->tape->nmono*vesicle->tape->npoly) {
                        polyidx=(idx-vesicle->vlist->n)/vesicle->tape->nmono;
                        monoidx=(idx-vesicle->vlist->n)%vesicle->tape->nmono;
                        vesicle->poly_list->poly[polyidx]->vlist->vtx[monoidx]->c=atof(token);
                    } else {
                        filidx=(idx-vesicle->vlist->n-vesicle->tape->nmono*vesicle->tape->npoly)/vesicle->tape->nfono;
                        fonoidx=(idx-vesicle->vlist->n-vesicle->tape->nmono*vesicle->tape->npoly)%vesicle->tape->nfono;
                        //fprintf(stderr,"filidx=%d, fonoidx=%d, coord=%s,%s,%s\n",filidx,fonoidx,token[0],token[1],token[2]);
                        vesicle->filament_list->poly[filidx]->vlist->vtx[fonoidx]->c=atof(token);
                    }
                    idx++;
                    token=strtok(NULL," ");
                }
                xmlFree(values);        
            }
            xmlFree(property_name);
        }
        
        child=child->next;
    }
    return TS_SUCCESS;
}
/* this is a parser of vertex positions and bonds from main xml data */
ts_bool parseXMLVertexPosition(ts_vesicle *vesicle,xmlDocPtr doc, xmlNodePtr cur){
    xmlNodePtr child = cur->xmlChildrenNode;
    xmlChar *points;
    char *pts;
    int i, idx, polyidx, monoidx, filidx, fonoidx;
    char *token[3];
    while (child != NULL) {
        if ((!xmlStrcmp(child->name, (const xmlChar *)"DataArray"))){
            points = xmlNodeListGetString(doc, child->xmlChildrenNode, 1);
            pts=(char *)points;
            token[0]=strtok(pts," ");
            token[1]=strtok(NULL," ");
            token[2]=strtok(NULL,"\n");
            idx=0;
            while(token[0]!=NULL){
                if(idx<vesicle->vlist->n){
                    vesicle->vlist->vtx[idx]->x=atof(token[0]);
                    vesicle->vlist->vtx[idx]->y=atof(token[1]);
                    vesicle->vlist->vtx[idx]->z=atof(token[2]);
                } else if(vesicle->tape->nmono && vesicle->tape->npoly && idx<vesicle->vlist->n+vesicle->tape->nmono*vesicle->tape->npoly) {
                    polyidx=(idx-vesicle->vlist->n)/vesicle->tape->nmono;
                    monoidx=(idx-vesicle->vlist->n)%vesicle->tape->nmono;
                    vesicle->poly_list->poly[polyidx]->vlist->vtx[monoidx]->x=atof(token[0]);
                    vesicle->poly_list->poly[polyidx]->vlist->vtx[monoidx]->y=atof(token[1]);
                    vesicle->poly_list->poly[polyidx]->vlist->vtx[monoidx]->z=atof(token[2]);
                } else {
                    filidx=(idx-vesicle->vlist->n-vesicle->tape->nmono*vesicle->tape->npoly)/vesicle->tape->nfono;
                    fonoidx=(idx-vesicle->vlist->n-vesicle->tape->nmono*vesicle->tape->npoly)%vesicle->tape->nfono;
                    //fprintf(stderr,"filidx=%d, fonoidx=%d, coord=%s,%s,%s\n",filidx,fonoidx,token[0],token[1],token[2]);
                    vesicle->filament_list->poly[filidx]->vlist->vtx[fonoidx]->x=atof(token[0]);
                    vesicle->filament_list->poly[filidx]->vlist->vtx[fonoidx]->y=atof(token[1]);
                    vesicle->filament_list->poly[filidx]->vlist->vtx[fonoidx]->z=atof(token[2]);
                }
                for(i=0;i<2;i++)    token[i]=strtok(NULL," ");    
                token[2]=strtok(NULL,"\n");
                idx++;
            }
            xmlFree(points);
        }
        child=child->next;
    }
    //fprintf(stderr,"Came here\n");
    //fprintf(stderr,"Vertices position j=%d\n",idx);    
 
    return TS_SUCCESS;
}
ts_bool parseXMLBonds(ts_vesicle *vesicle,xmlDocPtr doc, xmlNodePtr cur){
    xmlNodePtr child = cur->xmlChildrenNode;
    xmlChar *bonds, *conname;
    char *b;
    int idx, polyidx;
    char *token[2];
    int temp_cnt=0;
    while (child != NULL) {
        conname=xmlGetProp(child, (xmlChar *)"Name");
        if ((!xmlStrcmp(child->name, (const xmlChar *)"DataArray")) && !xmlStrcmp(conname, (const xmlChar *)"connectivity") ){
            bonds = xmlNodeListGetString(doc, child->xmlChildrenNode, 1);
            b=(char *)bonds;
            token[0]=strtok(b," ");
            token[1]=strtok(NULL,"\n");
            idx=0;
            while(token[0]!=NULL){
                if(idx<3*(vesicle->vlist->n-2)){
                    bond_add(vesicle->blist, vesicle->vlist->vtx[atoi(token[0])], vesicle->vlist->vtx[atoi(token[1])]);
                    //fprintf(stderr,"Bonds in vesicle count idx=%d\n",idx);
                }
                else {
                //find grafted vtx
                    if(vesicle->tape->npoly && vesicle->tape->nmono && (vesicle->tape->nmono-1)==(idx-3*(vesicle->vlist->n-2))%(vesicle->tape->nmono)
                        && idx<(3*vesicle->vlist->n-2+vesicle->tape->nmono*vesicle->tape->npoly)){
                        temp_cnt++;
                        //fprintf(stderr,"%d: Bonds in poly count idx=%d, t1=%s t2=%s\n",temp_cnt,idx, token[0], token[1]);
                        
                        polyidx=(idx-3*(vesicle->vlist->n-2))/(vesicle->tape->nmono);
                        //fprintf(stderr,"poly=%d, vertex=%d\n",polyidx,atoi(token[0]));
                        vesicle->poly_list->poly[polyidx]->grafted_vtx=vesicle->vlist->vtx[atoi(token[0])];
                        vesicle->vlist->vtx[atoi(token[0])]->grafted_poly=vesicle->poly_list->poly[polyidx];
                    }
                }
                token[0]=strtok(NULL," ");    
                token[1]=strtok(NULL,"\n");    
                idx++;
            }
            xmlFree(bonds);
        }
        xmlFree(conname);
        child=child->next;
    }
    //fprintf(stderr,"Bond data j=%d\n",idx);    
    return TS_SUCCESS;
}