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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,52 @@ | ||
| CXX = g++ -O3 -std=c++11 | ||
| CCOMP = gcc -O3 | ||
| DEBUG = 1 | ||
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| C_LOC = $(realpath .) | ||
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| CHIMESFF_LOC=$(C_LOC)/../../../chimesFF/src | ||
| CHIMESFF_SRC=$(CHIMESFF_LOC)/chimesFF.cpp | ||
| CHIMESFF_HDR=$(CHIMESFF_LOC)/chimesFF.h | ||
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| chimesFF.o : $(CHIMESFF_SRC) | ||
| $(CXX) -c $(CHIMESFF_SRC) -I $(CHIMESFF_LOC) | ||
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| SERIAL_LOC=$(C_LOC)/../../src | ||
| SERIAL_SRC=$(SERIAL_LOC)/serial_chimes_interface.cpp | ||
| SERIAL_HDR=$(SERIAL_LOC)/serial_chimes_interface.h | ||
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| serial_chimes_interface.o : $(SERIAL_SRC) | ||
| $(CXX) -c $(SERIAL_SRC) -I $(SERIAL_LOC) -I $(CHIMESFF_LOC) | ||
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| WRAPPER_LOC=$(C_LOC)/../../api | ||
| WRAPPER_SRC=$(WRAPPER_LOC)/chimescalc_serial_C.cpp | ||
| WRAPPER_HDR=$(WRAPPER_LOC)/chimescalc_serial_C.h | ||
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| chimescalc_serial_C.o : $(WRAPPER_SRC) | ||
| $(CXX) -c $(WRAPPER_SRC) -I $(WRAPPER_LOC) -I $(SERIAL_LOC) -I $(CHIMESFF_LOC) | ||
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| TEST_LOC=$(C_LOC) | ||
| TEST_SRC=$(TEST_LOC)/main.c | ||
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| main.o: $(TEST_SRC) | ||
| $(CCOMP) -c $(TEST_SRC) -DDEBUG=${DEBUG} -I $(WRAPPER_LOC) -I $(SERIAL_LOC) -I $(CHIMESFF_LOC) | ||
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| TEST_LNK = chimesFF.o serial_chimes_interface.o chimescalc_serial_C.o main.o | ||
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| test-C: $(TEST_LNK) | ||
| $(CXX) $(TEST_LNK) -o chimescalc-test_serial-C_instance | ||
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| clean: | ||
| rm -f *.o | ||
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| clean-all: | ||
| make clean | ||
| rm -f chimescalc-test_serial-C_instance | ||
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| all: | ||
| make chimesFF.o | ||
| make serial_chimes_interface.o | ||
| make chimescalc_serial_C.o | ||
| make main.o | ||
| make test-C | ||
| make clean |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,110 @@ | ||
| /* | ||
| ChIMES Calculator | ||
| Copyright (C) 2020 Rebecca K. Lindsey, Nir Goldman, and Laurence E. Fried | ||
| Contributing Author: Nir Goldman (2020) | ||
| */ | ||
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| #include <stdlib.h> | ||
| #include <math.h> | ||
| #include <stdio.h> | ||
| #include <string.h> | ||
| #include <unistd.h> | ||
| #include "chimescalc_serial_C.h" | ||
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| int main (int argc, char **argv) | ||
| { | ||
| int small = 0; // 0 = false, 1 = true | ||
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| if ((argc != 4)&&(argc !=3)) | ||
| { | ||
| printf("To run: ./test.x <parameter file> <xyz config. file>\n"); | ||
| printf("or\n"); | ||
| printf("./test.x <parameter file> <xyz config. file> <allow_replicates(0/1)>\n"); | ||
| printf("Exiting code.\n"); | ||
| exit(0); | ||
| } | ||
| if(argc==4) | ||
| small = atoi(argv[3]); | ||
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| const double GPa = 6.9479; // convert kcal/mol.A^3 to GPa | ||
| FILE *fconf; | ||
| int natom, i, j, k, l; | ||
| char junk; | ||
| double lx, ly, lz; | ||
| double ca[3], cb[3], cc[3]; | ||
| fconf = fopen (argv[2],"r"); | ||
| fscanf(fconf,"%d\n",&natom); | ||
| fscanf(fconf,"%lf %lf %lf %lf %lf %lf %lf %lf %lf\n",&ca[0],&ca[1],&ca[2],&cb[0],&cb[1],&cb[2],&cc[0],&cc[1],&cc[2]); | ||
| double vol = lx*ly*lz; | ||
| double *stress = (double *) calloc(9,sizeof(double)); | ||
| double energy = 0.0; | ||
| double xij, yij, zij, rij, dr[3]; | ||
| double xc[natom], yc[natom], zc[natom]; | ||
| double fx[natom], fy[natom], fz[natom]; | ||
| char atom_types[natom][50], *atom[natom]; | ||
| char *atype2b[2], *atype3b[3], *atype4b[4]; | ||
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| for (i = 0; i < natom; i++) | ||
| { | ||
| fx[i] = 0.0; | ||
| fy[i] = 0.0; | ||
| fz[i] = 0.0; | ||
| } | ||
| for (i = 0; i < natom; i++) | ||
| { | ||
| fscanf(fconf,"%s %lf %lf %lf\n",atom_types[i],&xc[i],&yc[i],&zc[i]); | ||
| atom[i] = atom_types[i]; | ||
| } | ||
| fclose(fconf); | ||
| //set_chimes_serial(small); | ||
| void *chimes_ptr = chimes_open_instance(); | ||
| set_chimes_serial_instance(chimes_ptr, small); | ||
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| printf("Read args:\n"); | ||
| for (i=1; i<argc; i++) | ||
| printf("%i %s\n",i, argv[i]); | ||
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| int rank = 0; | ||
| //init_chimes_serial(argv[1],&rank); | ||
| init_chimes_serial_instance(chimes_ptr, argv[1], rank); | ||
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| //calculate_chimes(natom, xc, yc, zc, atom, ca, cb, cc, &energy, fx, fy, fz, stress); | ||
| calculate_chimes_instance(chimes_ptr, natom, xc, yc, zc, atom, ca, cb, cc, &energy, fx, fy, fz, stress); | ||
| for (i = 0; i < 9; i++) { | ||
| stress[i] *= GPa; | ||
| } | ||
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| printf("\n%s\n", "Success!"); | ||
| printf("%s\t%f\n","Energy (kcal/mol):", energy); | ||
| printf("%s\n", "Stress tensors (GPa)"); | ||
| printf("%s %f\n","\ts_xx: ",stress[0]); | ||
| printf("%s %f\n","\ts_yy: ",stress[4]); | ||
| printf("%s %f\n","\ts_zz: ",stress[8]); | ||
| printf("%s %f\n","\ts_xy: ",stress[1]); | ||
| printf("%s %f\n","\ts_xz: ",stress[2]); | ||
| printf("%s %f\n","\ts_yz: ",stress[5]); | ||
| printf("%s\n", "Forces (kcal/mol/A)"); | ||
| for (i = 0; i <natom; i++) | ||
| printf("\t%f\t%f\t%f\n", fx[i], fy[i], fz[i]); | ||
| printf("\n"); | ||
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| #if DEBUG==1 | ||
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| FILE *fout; | ||
| fout = fopen("debug.dat","w"); | ||
| fprintf(fout,"%0.6f\n", energy); | ||
| fprintf(fout,"%0.6f\n", stress[0]); | ||
| fprintf(fout,"%0.6f\n", stress[4]); | ||
| fprintf(fout,"%0.6f\n", stress[8]); | ||
| fprintf(fout,"%0.6f\n", stress[1]); | ||
| fprintf(fout,"%0.6f\n", stress[2]); | ||
| fprintf(fout,"%0.6f\n", stress[5]); | ||
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| for (i = 0; i <natom; i++) | ||
| fprintf(fout,"%0.6f\n%0.6e\n%0.6e\n", fx[i], fy[i],fz[i]); | ||
| fclose(fout); | ||
| chimes_close_instance(chimes_ptr); | ||
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| #endif | ||
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| } |
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