Commit 097d2682 authored by Giovanni La Mura's avatar Giovanni La Mura
Browse files

Remove redundant C1_AddOns vectors and set up logging for parallel execution

parent c04023ad

src/cluster/cluster.cpp

+10 −56
Original line number Diff line number Diff line
@@ -53,53 +53,8 @@ using namespace std; 
// I would like to put it all in a struct, but then I'd have to write a constructor for it, due to members defined as

// references, creating a worse nightmare than the one I'd like to simplify...

//

// struct clu_jxi488_cycle_args {

//   int jxi488;

//   ScattererConfiguration *sconf;

//   GeometryConfiguration *gconf;

//   C1 *c1;

//   C1_AddOns *c1ao;

//   C2 *c2;

//   C3 *c3;

//   C4 *c4;

//   C6 *c6;

//   C9 *c9;

//   FILE *output;

//   string output_path;

//   double *gaps;

//   double **tqse;

//   dcomplex **tqspe;

//   double **tqss;

//   dcomplex **tqsps;

//   double ****zpv;

//   double **gapm;

//   dcomplex **gappm;

//   int nth, int nths;

//   int nph;

//   int nphs;

//   int nk;

//   int nks;

//   int nkks;

//   double *argi;

//   double *args;

//   double **gap;

//   dcomplex **gapp;

//   double **tqce;

//   dcomplex **tqcpe;

//   double **tqcs;

//   dcomplex **tqcps;

//   double *duk;

//   fstream &tppoan;

//   double **cextlr;

//   double **cext;

//   double **cmullr;

//   double **cmul;

//   double *gapv;

//   double *tqev;

//   double *tqsv;

// }



int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConfiguration *gconf, C1 *c1, C1_AddOns *c1ao, C2 *c2, C3 *c3, C4 *c4, C6 *c6, C9 *c9, FILE *output, string output_path, double *gaps, double **tqse, dcomplex **tqspe, double **tqss, dcomplex **tqsps, double ****zpv, double **gapm, dcomplex **gappm, int nth, int nths, int nph, int nphs, int nk, int nks, int nkks, double *argi, double *args, double **gap, dcomplex **gapp, double **tqce, dcomplex **tqcpe, double **tqcs, dcomplex **tqcps, double *duk, fstream &tppoan, double **cextlr, double **cext, double **cmullr, double **cmul, double *gapv, double *tqev, double *tqsv, int nxi, int nsph, np_int mxndm, int inpol, int iavm, int npnt, int npntts, int isam, int lm, double th, double thstp, double thlst, double ths, double thsstp, double thslst, double ph, double phstp, double phlst, double phs, double phsstp, double phslst, double th1, double ph1, double ths1, double phs1, double thsca, double *u, double *us, double *un, double *uns, double *up, double *ups, double *unmp, double *unsmp, double *upmp, double *upsmp, double &scan, double &cfmp, double &sfmp, double &cfsp, double &sfsp, double sqsfi, double exri, int lcalc, dcomplex arg, double wn, double vk, np_int ndit, dcomplex **am, int isq, int ibf);

int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConfiguration *gconf, C1 *c1, C1_AddOns *c1ao, C2 *c2, C3 *c3, C4 *c4, C6 *c6, C9 *c9, FILE *output, string output_path, double *gaps, double **tqse, dcomplex **tqspe, double **tqss, dcomplex **tqsps, double ****zpv, double **gapm, dcomplex **gappm, int nth, int nths, int nph, int nphs, int nk, int nks, int nkks, double *argi, double *args, double **gap, dcomplex **gapp, double **tqce, dcomplex **tqcpe, double **tqcs, dcomplex **tqcps, double *duk, fstream &tppoan, double **cextlr, double **cext, double **cmullr, double **cmul, double *gapv, double *tqev, double *tqsv, int nxi, int nsph, np_int mxndm, int inpol, int iavm, int npnt, int npntts, int isam, int lm, double th, double thstp, double thlst, double ths, double thsstp, double thslst, double ph, double phstp, double phlst, double phs, double phsstp, double phslst, double th1, double ph1, double ths1, double phs1, double thsca, double *u, double *us, double *un, double *uns, double *up, double *ups, double *unmp, double *unsmp, double *upmp, double *upsmp, double &scan, double &cfmp, double &sfmp, double &cfsp, double &sfsp, double sqsfi, double exri, int lcalc, dcomplex arg, double wn, double vk, np_int ndit, dcomplex **am, int isq, int ibf, Logger &logger);



/*! \brief C++ implementation of CLU

 *
@@ -351,7 +306,7 @@ void cluster(string config_file, string data_file, string output_path) { 
      }

      // do the first iteration on jxi488 separately, since it seems to be different from the others

      int jxi488 = 1;

      jer = cluster_jxi488_cycle(jxi488, sconf, gconf, c1, c1ao, c2, c3, c4, c6, c9, output, output_path, gaps, tqse, tqspe, tqss, tqsps, zpv, gapm, gappm, nth, nths, nph, nphs, nk, nks, nkks, argi, args, gap, gapp, tqce, tqcpe, tqcs, tqcps, duk, tppoan, cextlr, cext, cmullr, cmul, gapv, tqev, tqsv, nxi, nsph, mxndm, inpol, iavm, npnt, npntts, isam, lm, th, thstp, thlst, ths, thsstp, thslst, ph, phstp, phlst, phs, phsstp, phslst, th1, ph1, ths1, phs1, thsca, u, us, un, uns, up, ups, unmp, unsmp, upmp, upsmp, scan, cfmp, sfmp, cfsp, sfsp, sqsfi, exri, lcalc, arg, wn, vk, ndit, am, isq, ibf);

      jer = cluster_jxi488_cycle(jxi488, sconf, gconf, c1, c1ao, c2, c3, c4, c6, c9, output, output_path, gaps, tqse, tqspe, tqss, tqsps, zpv, gapm, gappm, nth, nths, nph, nphs, nk, nks, nkks, argi, args, gap, gapp, tqce, tqcpe, tqcs, tqcps, duk, tppoan, cextlr, cext, cmullr, cmul, gapv, tqev, tqsv, nxi, nsph, mxndm, inpol, iavm, npnt, npntts, isam, lm, th, thstp, thlst, ths, thsstp, thslst, ph, phstp, phlst, phs, phsstp, phslst, th1, ph1, ths1, phs1, thsca, u, us, un, uns, up, ups, unmp, unsmp, upmp, upsmp, scan, cfmp, sfmp, cfsp, sfsp, sqsfi, exri, lcalc, arg, wn, vk, ndit, am, isq, ibf, logger);



      // Create this variable and initialise it with a default here, so that it is defined anyway, with or without OpenMP support enabled

      int ompnumthreads = 1;
@@ -549,7 +504,7 @@ void cluster(string config_file, string data_file, string output_path) { 
#pragma omp barrier

#pragma omp for

	for (jxi488 = 2; jxi488 <= nxi; jxi488++) {

	jer = cluster_jxi488_cycle(jxi488, sconf_2, gconf_2, c1_2, c1ao_2, c2_2, c3_2, c4_2, c6_2, c9_2, output_2, output_path, gaps_2, tqse_2, tqspe_2, tqss_2, tqsps_2, zpv_2, gapm_2, gappm_2, nth_2, nths_2, nph_2, nphs_2, nk_2, nks_2, nkks_2, argi_2, args_2, gap_2, gapp_2, tqce_2, tqcpe_2, tqcs_2, tqcps_2, duk_2, tppoan_2, cextlr_2, cext_2, cmullr_2, cmul_2, gapv_2, tqev_2, tqsv_2, nxi_2, nsph_2, mxndm_2, inpol_2, iavm_2, npnt_2, npntts_2, isam_2, lm_2, th_2, thstp_2, thlst_2, ths_2, thsstp_2, thslst_2, ph_2, phstp_2, phlst_2, phs_2, phsstp_2, phslst_2, th1_2, ph1_2, ths1_2, phs1_2, thsca_2, u_2, us_2, un_2, uns_2, up_2, ups_2, unmp_2, unsmp_2, upmp_2, upsmp_2, scan_2, cfmp_2, sfmp_2, cfsp_2, sfsp_2, sqsfi_2, exri_2, lcalc_2, arg_2, wn_2, vk_2, ndit_2, am_2, isq_2, ibf_2);

	  jer = cluster_jxi488_cycle(jxi488, sconf_2, gconf_2, c1_2, c1ao_2, c2_2, c3_2, c4_2, c6_2, c9_2, output_2, output_path, gaps_2, tqse_2, tqspe_2, tqss_2, tqsps_2, zpv_2, gapm_2, gappm_2, nth_2, nths_2, nph_2, nphs_2, nk_2, nks_2, nkks_2, argi_2, args_2, gap_2, gapp_2, tqce_2, tqcpe_2, tqcs_2, tqcps_2, duk_2, tppoan_2, cextlr_2, cext_2, cmullr_2, cmul_2, gapv_2, tqev_2, tqsv_2, nxi_2, nsph_2, mxndm_2, inpol_2, iavm_2, npnt_2, npntts_2, isam_2, lm_2, th_2, thstp_2, thlst_2, ths_2, thsstp_2, thslst_2, ph_2, phstp_2, phlst_2, phs_2, phsstp_2, phslst_2, th1_2, ph1_2, ths1_2, phs1_2, thsca_2, u_2, us_2, un_2, uns_2, up_2, ups_2, unmp_2, unsmp_2, upmp_2, upsmp_2, scan_2, cfmp_2, sfmp_2, cfsp_2, sfsp_2, sqsfi_2, exri_2, lcalc_2, arg_2, wn_2, vk_2, ndit_2, am_2, isq_2, ibf_2, logger);

	}



#pragma omp barrier
@@ -762,12 +717,11 @@ void cluster(string config_file, string data_file, string output_path) { 
  }

  delete sconf;

  delete gconf;

  logger.flush(LOG_INFO);

  logger.log("Finished: output written to " + output_path + "/c_OCLU\n");

}





int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConfiguration *gconf, C1 *c1, C1_AddOns *c1ao, C2 *c2, C3 *c3, C4 *c4, C6 *c6, C9 *c9, FILE *output, string output_path, double *gaps, double **tqse, dcomplex **tqspe, double **tqss, dcomplex **tqsps, double ****zpv, double **gapm, dcomplex **gappm, int nth, int nths, int nph, int nphs, int nk, int nks, int nkks, double *argi, double *args, double **gap, dcomplex **gapp, double **tqce, dcomplex **tqcpe, double **tqcs, dcomplex **tqcps, double *duk, fstream &tppoan, double **cextlr, double **cext, double **cmullr, double **cmul, double *gapv, double *tqev, double *tqsv, int nxi, int nsph, np_int mxndm, int inpol, int iavm, int npnt, int npntts, int isam, int lm, double th, double thstp, double thlst, double ths, double thsstp, double thslst, double ph, double phstp, double phlst, double phs, double phsstp, double phslst, double th1, double ph1, double ths1, double phs1, double thsca, double *u, double *us, double *un, double *uns, double *up, double *ups, double *unmp, double *unsmp, double *upmp, double *upsmp, double &scan, double &cfmp, double &sfmp, double &cfsp, double &sfsp, double sqsfi, double exri, int lcalc, dcomplex arg, double wn, double vk, np_int ndit, dcomplex **am, int isq, int ibf)

int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConfiguration *gconf, C1 *c1, C1_AddOns *c1ao, C2 *c2, C3 *c3, C4 *c4, C6 *c6, C9 *c9, FILE *output, string output_path, double *gaps, double **tqse, dcomplex **tqspe, double **tqss, dcomplex **tqsps, double ****zpv, double **gapm, dcomplex **gappm, int nth, int nths, int nph, int nphs, int nk, int nks, int nkks, double *argi, double *args, double **gap, dcomplex **gapp, double **tqce, dcomplex **tqcpe, double **tqcs, dcomplex **tqcps, double *duk, fstream &tppoan, double **cextlr, double **cext, double **cmullr, double **cmul, double *gapv, double *tqev, double *tqsv, int nxi, int nsph, np_int mxndm, int inpol, int iavm, int npnt, int npntts, int isam, int lm, double th, double thstp, double thlst, double ths, double thsstp, double thslst, double ph, double phstp, double phlst, double phs, double phsstp, double phslst, double th1, double ph1, double ths1, double phs1, double thsca, double *u, double *us, double *un, double *uns, double *up, double *ups, double *unmp, double *unsmp, double *upmp, double *upsmp, double &scan, double &cfmp, double &sfmp, double &cfsp, double &sfsp, double sqsfi, double exri, int lcalc, dcomplex arg, double wn, double vk, np_int ndit, dcomplex **am, int isq, int ibf, Logger &logger)

{



  // int nxi = sconf->number_of_scales;
@@ -1225,10 +1179,10 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf 
		      real(c1->sas[i226 - 1][0][1]), imag(c1->sas[i226 - 1][0][1]),

		      real(c1->sas[i226 - 1][1][1]), imag(c1->sas[i226 - 1][1][1])

		      );

	      for (int j225 = 0; j225 < 16; j225++) { // QUESTION: check that 16 is a fixed dimension

		c1ao->vint[j225] = c1ao->vints[i226 - 1][j225];

	      for (int j225 = 0; j225 < 16; j225++) {

		c1->vint[j225] = c1->vints[i226 - 1][j225];

	      } // j225 loop

	      mmulc(c1ao->vint, cmullr, cmul);

	      mmulc(c1->vint, cmullr, cmul);

	      fprintf(output, "  MULS\n");

	      for (int i1 = 0; i1 < 4; i1++) {

		fprintf(
@@ -1258,7 +1212,7 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf 
	  fprintf(output, "     CLUSTER\n");

	  pcros(vk, exri, c1, c1ao, c4);

	  mextc(vk, exri, c1ao->fsac, cextlr, cext);

	  mmulc(c1ao->vint, cmullr, cmul);

	  mmulc(c1->vint, cmullr, cmul);

	  if (jw != 0) {

	    jw = 0;

	    // Some implicit loops writing to binary.
@@ -1323,9 +1277,9 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf 
	  }

	  // label 254

	  for (int i = 0; i < 16; i++) {

	    double value = real(c1ao->vint[i]);

	    double value = real(c1->vint[i]);

	    tppoan.write(reinterpret_cast<char *>(&value), sizeof(double));

	    value = imag(c1ao->vint[i]);

	    value = imag(c1->vint[i]);

	    tppoan.write(reinterpret_cast<char *>(&value), sizeof(double));

	  }

	  for (int i = 0; i < 4; i++) {

src/include/Commons.h

+2 −6
Original line number Diff line number Diff line
@@ -63,10 +63,10 @@ public: 
  //! \brief QUESTION: definition?

  dcomplex *fsas;

  //! \brief QUESTION: definition?

  dcomplex **vints;

  //! \brief QUESTION: definition?

  dcomplex *vint;

  //! \brief QUESTION: definition?

  dcomplex **vints;

  //! \brief QUESTION: definition?

  double *sscs;

  //! \brief QUESTION: definition?

  double *sexs;
@@ -270,10 +270,6 @@ public: 
  //! \brief QUESTION: definition?

  dcomplex *vintm;

  //! \brief QUESTION: definition?

  dcomplex *vint;

  //! \brief QUESTION: definition?

  dcomplex *vintm;

  //! \brief QUESTION: definition?

  dcomplex *vintt;

  //! \brief QUESTION: definition?

  dcomplex **fsac;

src/include/Configuration.h

+3 −2
Original line number Diff line number Diff line
@@ -32,6 +32,7 @@ 


class ScattererConfiguration;

class GeometryConfiguration;

class Logger;

class C1;

class C1_AddOns;

class C2;
@@ -53,7 +54,7 @@ class C9; 
class GeometryConfiguration {

  //! Temporary work-around to allow cluster() and sphere() peeking in.

  friend void cluster(std::string, std::string, std::string);

  friend int cluster_jxi488_cycle(int, ScattererConfiguration *, GeometryConfiguration *, C1 *, C1_AddOns *, C2 *,  C3 *,  C4 *,  C6 *,  C9 *, std::FILE *, std::string, double *, double **, dcomplex **, double **, dcomplex **, double ****, double **, dcomplex **, int, int, int, int, int, int, int, double *, double *, double **, dcomplex **, double **, dcomplex **, double **, dcomplex **, double *, std::fstream &, double **, double **, double **, double **, double *, double *, double *, int, int, np_int, int, int, int, int, int, int, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double *, double *, double *, double *, double *, double *, double *, double *, double *, double *, double &, double &, double &, double &, double &, double, double, int, dcomplex, double, double, np_int, dcomplex **, int, int);

  friend int cluster_jxi488_cycle(int, ScattererConfiguration *, GeometryConfiguration *, C1 *, C1_AddOns *, C2 *,  C3 *,  C4 *,  C6 *,  C9 *, std::FILE *, std::string, double *, double **, dcomplex **, double **, dcomplex **, double ****, double **, dcomplex **, int, int, int, int, int, int, int, double *, double *, double **, dcomplex **, double **, dcomplex **, double **, dcomplex **, double *, std::fstream &, double **, double **, double **, double **, double *, double *, double *, int, int, np_int, int, int, int, int, int, int, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double *, double *, double *, double *, double *, double *, double *, double *, double *, double *, double &, double &, double &, double &, double &, double, double, int, dcomplex, double, double, np_int, dcomplex **, int, int, Logger &);

  friend void sphere(std::string, std::string, std::string);

protected:

  //! \brief Number of spherical components.
@@ -185,7 +186,7 @@ public: 
class ScattererConfiguration {

  //! Temporary work-around to allow cluster() and sphere() peeking in.

  friend void cluster(std::string, std::string, std::string);

  friend int cluster_jxi488_cycle(int, ScattererConfiguration *, GeometryConfiguration *, C1 *, C1_AddOns *, C2 *,  C3 *,  C4 *,  C6 *,  C9 *, std::FILE *, std::string, double *, double **, dcomplex **, double **, dcomplex **, double ****, double **, dcomplex **, int, int, int, int, int, int, int, double *, double *, double **, dcomplex **, double **, dcomplex **, double **, dcomplex **, double *, std::fstream &, double **, double **, double **, double **, double *, double *, double *, int, int, np_int, int, int, int, int, int, int, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double *, double *, double *, double *, double *, double *, double *, double *, double *, double *, double &, double &, double &, double &, double &, double, double, int, dcomplex, double, double, np_int, dcomplex **, int, int);

  friend int cluster_jxi488_cycle(int, ScattererConfiguration *, GeometryConfiguration *, C1 *, C1_AddOns *, C2 *,  C3 *,  C4 *,  C6 *,  C9 *, std::FILE *, std::string, double *, double **, dcomplex **, double **, dcomplex **, double ****, double **, dcomplex **, int, int, int, int, int, int, int, double *, double *, double **, dcomplex **, double **, dcomplex **, double **, dcomplex **, double *, std::fstream &, double **, double **, double **, double **, double *, double *, double *, int, int, np_int, int, int, int, int, int, int, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double *, double *, double *, double *, double *, double *, double *, double *, double *, double *, double &, double &, double &, double &, double &, double, double, int, dcomplex, double, double, np_int, dcomplex **, int, int, Logger &);

  friend void sphere(std::string, std::string, std::string);

protected:

  //! \brief Matrix of dielectric parameters with size [NON_TRANS_LAYERS x N_SPHERES x N_SCALES].

src/libnptm/Commons.cpp

+2 −4
Original line number Diff line number Diff line
@@ -102,6 +102,8 @@ C1::C1(const C1& rhs) { 
    for (int wj=0; wj<4; wj++) w[wi][wj] = rhs.w[wi][wj];

  }

  configurations = rhs.configurations;

  vint = new dcomplex[16]();

  for (int vi = 0; vi < 16; vi++) vint[vi] = rhs.vint[vi];

  vec_vints = new dcomplex[nsph * 16]();

  vints = new dcomplex*[nsph];

  rc = new double*[nsph];
@@ -211,7 +213,6 @@ C1_AddOns::C1_AddOns(C4 *c4) { 
  for (int ai = 0; ai < nlemt; ai++) {

    am0m[ai] = new dcomplex[nlemt]();

  }

  vint = new dcomplex[16]();

  vintm = new dcomplex[16]();

  vintt = new dcomplex[16]();

  // This calculates the size of v3j0
@@ -270,11 +271,9 @@ C1_AddOns::C1_AddOns(const C1_AddOns& rhs) { 
    am0m[ai] = new dcomplex[nlemt]();

    for (int aj = 0; aj < nlemt; aj++) am0m[ai][aj] = rhs.am0m[ai][aj];

  }

  vint = new dcomplex[16](); // QUESTION: is dimension 16 generally fixed?

  vintm = new dcomplex[16]();

  vintt = new dcomplex[16]();

  for (int hi = 0; hi < 16; hi++) {

    vint[hi] = rhs.vint[hi];

    vintm[hi] = rhs.vintm[hi];

    vintt[hi] = rhs.vintt[hi];

  }
@@ -333,7 +332,6 @@ C1_AddOns::~C1_AddOns() { 
    delete[] am0m[ai];

  }

  delete[] am0m;

  delete[] vint;

  delete[] vintm;

  delete[] vintt;

  for (int fi = 1; fi > -1; fi--) {