Merge branch 'trapping_debug' into 'master' (108d96b6) · Commits · Giacomo Mulas / NP_TMcode

build/README.md

+12 −2

Original line number	Diff line number	Diff line
		@@ -62,6 +62,16 @@ The default behaviour of `np_sphere` is to take the same input files as `edfb` a

		### trapping

		The execution of trapping programs requires at least one of the previous programs to have produced a complete output set. The working assumption is that the `frfme` program is a pre-requisite to `lffft`.
		The execution of trapping programs requires at least one of the previous programs to have produced a complete output set. A light-weight trapping calculation has been configured with input and legacy output files stored in the `../../test_data/trapping/` folder. Since the FORTRAN code assumes the input and output to be defined within the program, it is not yet possible to run the FORTRAN version on this case, unless the source code is modified accordingly. Conversely, the C++ version can be executed without the need to modfy and re-compile the code. The work-flow to test trapping is described below.

		TODO: Define a common format for binary I/O operations on the TTMS file.
		1. cd to the `build/sphere` folder.
		2. run `np_sphere` with arguments to take input from the trapping tast and write output in the trapping folder:

		> ./np_sphere ../../test_data/trapping/DEDFB ../../test_data/trapping/DSPH ../trapping

		3. cd to the trapping folder.
		4. run `np_trapping`

		> ./np_trapping ../../test_data/trapping/DFRFME ../../test_data/trapping/DLFFT .

		5. Check the consistency between `np_trapping` output files (`c_out66.txt` and `c_out67.txt`) and the legacy FORTRAN output for this case (the files named, respectively, `fort.66` and `fort.67` in the `test_data/trapping/` folder).

src/libnptm/tra_subs.cpp

+2 −3

Original line number	Diff line number	Diff line
		@@ -190,7 +190,7 @@ void ffrt(

		ctqce = new complex<double>[3]();
		ctqcs = new complex<double>[3]();
		for (int l60 = 1; l60 < cil->le; l60++) {
		for (int l60 = 1; l60 <= cil->le; l60++) {
		int lpo = l60 + 1;
		int il = l60 * lpo;
		int ltpo = l60 + lpo;
		@@ -438,7 +438,6 @@ void wamff(
		un[0] = -sph;
		un[1] = cph;
		un[2] = 0.0;
		// Would call PWMALP(W,UP,UN,YLM,LM)
		pwmalp(w, up, un, ylm, lm);
		double apfa = sth * apfafa;
		if (spd > 0.0) {
		@@ -446,7 +445,7 @@ void wamff(
		double cthl = sqrt(1.0 - sthl * sthl);
		double arg = spd * (z - (r / rir) * cthl);
		cfam = (tra * std::exp(-apfa * apfa) / sqrt(cthl)) * std::exp(uim * arg);
		if (lmode == 0) { // CHECK: Computed GO TO, not sure what happens with LMODE = 0
		if (lmode == 0) {
		if (sth == 0.0) { // label 45
		ftc1 = ftcn;
		ftc2 = ftcn;

src/sphere/sphere.cpp

+11 −4

Original line number	Diff line number	Diff line
		@@ -294,10 +294,17 @@ void sphere(string config_file, string data_file, string output_path) {
		ttms.write(reinterpret_cast<char *>(&vk), sizeof(double));
		ttms.write(reinterpret_cast<char *>(&exri), sizeof(double));
		for (int lmi = 0; lmi < gconf->l_max; lmi++) {
		complex<double> element1 = -1.0 / c1->rmi[0][lmi];
		complex<double> element2 = -1.0 / c1->rei[0][lmi];
		ttms.write(reinterpret_cast<char *>(&element1), sizeof(complex<double>));
		ttms.write(reinterpret_cast<char *>(&element2), sizeof(complex<double>));
		complex<double> element1 = -1.0 / c1->rmi[lmi][0];
		complex<double> element2 = -1.0 / c1->rei[lmi][0];
		double vreal, vimag;
		vreal = element1.real();
		vimag = element1.imag();
		ttms.write(reinterpret_cast<char *>(&vreal), sizeof(double));
		ttms.write(reinterpret_cast<char *>(&vimag), sizeof(double));
		vreal = element2.real();
		vimag = element2.imag();
		ttms.write(reinterpret_cast<char *>(&vreal), sizeof(double));
		ttms.write(reinterpret_cast<char *>(&vimag), sizeof(double));
		}
		ttms.write(reinterpret_cast<char *>(&(sconf->radii_of_spheres[0])), sizeof(double));
		ttms.close();

src/trapping/clffft.cpp

+80 −81

Original line number	Diff line number	Diff line
		@@ -217,7 +217,6 @@ void lffft(string data_file, string output_path) {
		// label 155
		if (!goto160) {
		if (jss != 1) {
		// Would open the ITT file.
		string tlfft_name = output_path + "/c_TLFFT";
		tlfft.open(tlfft_name.c_str(), ios::out \| ios::binary);
		if (tlfft.is_open()) {
		@@ -275,6 +274,7 @@ void lffft(string data_file, string output_path) {
		ws[ie] = wsl[iel];
		} // i175 loop
		}
		} // i loop
		// label 180
		if (is != 2222) {
		if (is != 1111) {
		@@ -371,7 +371,6 @@ void lffft(string data_file, string output_path) {
		delete[] ffte;
		delete[] ffts;
		}
		} // i loop
		} // ix475 loop
		} // iy475 loop
		} // iz475 loop

test_data/trapping/DEDFB

0 → 100644

+8 −0

Original line number	Diff line number	Diff line
		1 0
		1.765736D00 3.0D8 1.000000D00 0 1 0 3
		785.0000000D-09
		1
		1 0.200000D-06
		1.000000D00
		(2.89D00, 0.03D00)
		0