mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10275 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
9034be4e5e
commit
268c782771
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@ -6,7 +6,7 @@
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* It defines the data structures used to store the force field in memory
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*/
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#define MAX_NO_MEMS 5
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#define MAX_NO_MEMS 6
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#define MAX_NO_PARAMS 8
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struct FrcFieldData {
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@ -73,7 +73,7 @@ void GetParameters(int Forcefield)
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if (k < 0) {
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get_equivs(1,potential_types,equiv_types);
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if (pflag > 2) printf("Using equivalences for VDW %s -> %s\n",
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if (pflag > 2) printf(" Using equivalences for VDW %s -> %s\n",
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potential_types[0],equiv_types[0]);
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k = find_match(1,equiv_types,ff_vdw,&backwards);
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@ -124,7 +124,7 @@ void GetParameters(int Forcefield)
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get_equivs(2,potential_types,equiv_types);
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if (pflag > 2) {
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printf("Using equivalences for bond %s %s -> %s %s\n",
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printf(" Using equivalences for bond %s %s -> %s %s\n",
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potential_types[0],potential_types[1],
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equiv_types[0],equiv_types[1]);
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}
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@ -149,7 +149,7 @@ void GetParameters(int Forcefield)
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printf("\n Bond Types and Parameters\n");
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for (i=0; i < no_bond_types; i++) {
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for (j=0; j < 2; j++)
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printf("%-3s",atomtypes[bondtypes[i].types[j]].potential);
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printf(" %-3s",atomtypes[bondtypes[i].types[j]].potential);
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for (j=0; j < 4; j++)
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printf(" %8.4f",bondtypes[i].params[j]);
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printf("\n");
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@ -177,7 +177,7 @@ void GetParameters(int Forcefield)
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if (k < 0) {
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get_equivs(3,potential_types,equiv_types);
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if (pflag > 2) {
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printf("Using equivalences for angle %s %s %s -> %s %s %s\n",
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printf(" Using equivalences for angle %s %s %s -> %s %s %s\n",
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potential_types[0],potential_types[1],
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potential_types[2],
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equiv_types[0],equiv_types[1],
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@ -201,7 +201,7 @@ void GetParameters(int Forcefield)
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if (Forcefield > 1) {
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get_equivs(3,potential_types,equiv_types);
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if (pflag > 2) {
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printf("Using equivalences for 3 body cross terms %s %s %s -> %s %s %s\n",
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printf(" Using equivalences for 3 body cross terms %s %s %s -> %s %s %s\n",
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potential_types[0],potential_types[1],potential_types[2],
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equiv_types[0],equiv_types[1],equiv_types[2]);
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}
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@ -260,7 +260,7 @@ void GetParameters(int Forcefield)
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printf("\n BondBond Types and Parameters\n");
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for (i=0; i < no_angle_types; i++) {
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for (j=0; j < 3; j++)
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printf("%-3s",atomtypes[angletypes[i].types[j]].potential);
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printf(" %-3s",atomtypes[angletypes[i].types[j]].potential);
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for (j=0; j < 3; j++)
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printf(" %8.4f",angletypes[i].bondbond_cross_term[j]);
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printf("\n");
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@ -268,7 +268,7 @@ void GetParameters(int Forcefield)
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printf("\n BondAngle Types and Parameters\n");
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for (i=0; i < no_angle_types; i++) {
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for (j=0; j < 3; j++)
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printf("%-3s",atomtypes[angletypes[i].types[j]].potential);
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printf(" %-3s",atomtypes[angletypes[i].types[j]].potential);
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for (j=0; j < 4; j++)
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printf(" %8.4f",angletypes[i].bondangle_cross_term[j]);
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printf("\n");
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@ -302,7 +302,7 @@ void GetParameters(int Forcefield)
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get_equivs(4,potential_types,equiv_types);
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if (pflag > 2) {
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printf("Using equivalences for dihedral %s %s %s %s -> %s %s %s %s\n",
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printf(" Using equivalences for dihedral %s %s %s %s -> %s %s %s %s\n",
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potential_types[0],potential_types[1],
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potential_types[2],potential_types[3],
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equiv_types[0],equiv_types[1],
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@ -333,7 +333,7 @@ void GetParameters(int Forcefield)
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else if (ff_tor.data[k].ff_param[2] == 180.0)
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dihedraltypes[i].params[1] = -1.0;
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else {
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printf("Non planar phi0 for %s %s %s %s\n",
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printf(" Non planar phi0 for %s %s %s %s\n",
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potential_types[0],potential_types[1],
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potential_types[2],potential_types[3]);
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dihedraltypes[i].params[1] = 0.0;
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@ -349,7 +349,7 @@ void GetParameters(int Forcefield)
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if (Forcefield > 1) {
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get_equivs(4,potential_types,equiv_types);
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if (pflag > 2) {
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printf("Using equivalences for linear 4 body cross terms %s %s %s %s -> %s %s %s %s\n",
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printf(" Using equivalences for linear 4 body cross terms %s %s %s %s -> %s %s %s %s\n",
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potential_types[0],potential_types[1],
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potential_types[2],potential_types[3],
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equiv_types[0],equiv_types[1],
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@ -529,7 +529,7 @@ void GetParameters(int Forcefield)
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printf("\n Dihedral Types and Parameters\n");
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for (i=0; i < no_dihedral_types; i++) {
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for (j=0; j < 4; j++)
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printf("%-3s",atomtypes[dihedraltypes[i].types[j]].potential);
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printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
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for (j=0; j < 6; j++)
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printf(" %8.4f",dihedraltypes[i].params[j]);
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printf("\n");
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@ -540,7 +540,7 @@ void GetParameters(int Forcefield)
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printf("\n EndBondDihedral Types and Parameters\n");
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for (i=0; i < no_dihedral_types; i++) {
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for (j=0; j < 4; j++)
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printf("%-3s",atomtypes[dihedraltypes[i].types[j]].potential);
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printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
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for (j=0; j < 8; j++)
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printf(" %8.4f",dihedraltypes[i].endbonddihedral_cross_term[j]);
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printf("\n");
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@ -557,7 +557,7 @@ void GetParameters(int Forcefield)
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printf("\n AngleDihedral Types and Parameters\n");
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for (i=0; i < no_dihedral_types; i++) {
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for (j=0; j < 4; j++)
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printf("%-3s",atomtypes[dihedraltypes[i].types[j]].potential);
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printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
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for (j=0; j < 8; j++)
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printf(" %8.4f",dihedraltypes[i].angledihedral_cross_term[j]);
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printf("\n");
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@ -568,7 +568,7 @@ void GetParameters(int Forcefield)
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for (j=0; j < 4; j++)
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printf(" %-3s",atomtypes[dihedraltypes[i].types[j]].potential);
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for (j=0; j < 3; j++)
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printf("%8.4f",dihedraltypes[i].angleangledihedral_cross_term[j]);
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printf(" %8.4f",dihedraltypes[i].angleangledihedral_cross_term[j]);
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printf("\n");
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}
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@ -618,7 +618,7 @@ void GetParameters(int Forcefield)
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get_equivs(5,potential_types,equiv_types);
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if (pflag > 2) {
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printf("Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
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printf(" Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
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potential_types[0],potential_types[1],
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potential_types[2],potential_types[3],
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equiv_types[0],equiv_types[1],
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@ -638,7 +638,7 @@ void GetParameters(int Forcefield)
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else if (ff_oop.data[k].ff_param[2] == 180.0)
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ooptypes[i].params[1] = -1.0;
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else {
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printf("Non planar phi0 for %s %s %s %s\n",
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printf(" Non planar phi0 for %s %s %s %s\n",
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potential_types[0],potential_types[1],
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potential_types[2],potential_types[3]);
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ooptypes[i].params[1] = 0.0;
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@ -658,7 +658,7 @@ void GetParameters(int Forcefield)
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if (k < 0) {
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get_equivs(5,potential_types,equiv_types);
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if (pflag > 2) {
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printf("Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
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printf(" Using equivalences for oop %s %s %s %s -> %s %s %s %s\n",
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potential_types[0],potential_types[1],
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potential_types[2],potential_types[3],
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equiv_types[0],equiv_types[1],
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@ -682,7 +682,7 @@ void GetParameters(int Forcefield)
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printf("\n OOP Types and Parameters\n");
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for (i=0; i < no_oop_types; i++) {
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for (j=0; j < 4; j++)
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printf("%-3s",atomtypes[ooptypes[i].types[j]].potential);
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printf(" %-3s",atomtypes[ooptypes[i].types[j]].potential);
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for (j=0; j < 3; j++)
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printf(" %8.4f",ooptypes[i].params[j]);
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printf("\n");
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@ -733,7 +733,7 @@ void GetParameters(int Forcefield)
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if (k < 0) {
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get_equivs(5,potential_types,equiv_types);
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if (pflag > 2) {
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printf("Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n",
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printf(" Using equivalences for angleangle %s %s %s %s -> %s %s %s %s\n",
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potential_types[0],potential_types[1],
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potential_types[2],potential_types[3],
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equiv_types[0],equiv_types[1],
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@ -803,7 +803,7 @@ void GetParameters(int Forcefield)
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printf("\n AngleAngle Types and Parameters\n");
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for (i=0; i < no_oop_types; i++) {
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for (j=0; j < 4; j++)
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printf("%-3s",atomtypes[ooptypes[i].types[j]].potential);
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printf(" %-3s",atomtypes[ooptypes[i].types[j]].potential);
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for (j=0; j < 6; j++)
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printf(" %8.4f",ooptypes[i].angleangle_params[j]);
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printf("\n");
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@ -1193,7 +1193,7 @@ double get_r0(int typei,int typej)
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}
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if (match == 0)
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printf("Unable to find r0 for types %d %d\n",typei,typej);
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printf(" Unable to find r0 for types %d %d\n",typei,typej);
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return r;
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}
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@ -1279,13 +1279,12 @@ void get_equivs(int ic,char potential_types[][5],char equiv_types[][5])
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for (i=0; i < 4; i++) {
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k = find_equiv_type(potential_types[i]);
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if (k > -1)
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/* XXX: this leads to an out-of-bounds access.
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the change below does not seem to make a difference.
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strncpy(equiv_types[i],equivalence.data[k].ff_types[5],5); */
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strncpy(equiv_types[i],equivalence.data[k].ff_types[4],5);
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strncpy(equiv_types[i],equivalence.data[k].ff_types[5],5);
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}
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break;
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default:
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printf(" Requesting equivalences of unsupported type: %d\n",ic);
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condexit(26);
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break;
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}
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return;
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@ -10,8 +10,7 @@ SRCS = msi2lmp.c \
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SearchAndFill.c \
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GetParameters.c \
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CheckLists.c \
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WriteDataFile05.c \
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WriteDataFile01.c
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WriteDataFile.c
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OBJS = $(SRCS:.c=.o)
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@ -42,5 +41,4 @@ ReadCarFile.o: ReadCarFile.c msi2lmp.h
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ReadFrcFile.o: ReadFrcFile.c msi2lmp.h Forcefield.h
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ReadMdfFile.o: ReadMdfFile.c msi2lmp.h
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SearchAndFill.o: SearchAndFill.c msi2lmp.h Forcefield.h
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WriteDataFile01.o: WriteDataFile01.c msi2lmp.h Forcefield.h
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WriteDataFile05.o: WriteDataFile05.c msi2lmp.h Forcefield.h
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WriteDataFile.o: WriteDataFile.c msi2lmp.h Forcefield.h
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@ -12,17 +12,18 @@
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void ReadCarFile(void)
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{
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char line[MAX_LINE_LENGTH]; /* Stores lines as they are read in */
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int k,m,n; /* counters */
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int skip; /* lines to skip at beginning of file */
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double lowest, highest; /* temp coordinate finding variables */
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int k,m,n; /* counters */
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int skip; /* lines to skip at beginning of file */
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double lowest, highest; /* temp coordinate finding variables */
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double total_q;
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double sq_c;
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double cos_alpha; // Added by SLTM Sept 13, 2010
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double cos_alpha; /* Added by SLTM Sept 13, 2010 */
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double cos_gamma;
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double sin_gamma;
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double cos_beta;
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double sin_beta;
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double A, B, C;
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double center[3];
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/* Open .car file for reading */
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@ -51,7 +52,7 @@ void ReadCarFile(void)
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fscanf(CarF,"%*s %lf %lf %lf %lf %lf %lf %*s",
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&pbc[0],&pbc[1],&pbc[2],&pbc[3],&pbc[4],&pbc[5]);
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// Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM
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/* Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM */
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if(pbc[3] != 90.0 || pbc[4] != 90.0 || pbc[5] != 90.0) {
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TriclinicFlag = 1;
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} else TriclinicFlag = 0;
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@ -115,7 +116,7 @@ void ReadCarFile(void)
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}
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/* Third pass through file -- Read+Parse Car File */
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center[0] = center[1] = center[2] = 0.0;
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rewind(CarF);
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for(n=0; n < skip; n++)
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fgets(line,MAX_LINE_LENGTH,CarF);
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@ -136,12 +137,21 @@ void ReadCarFile(void)
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atoms[k].potential,
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atoms[k].element,
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&(atoms[k].q));
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if (centerflag) {
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center[0] += atoms[k].x[0];
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center[1] += atoms[k].x[1];
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center[2] += atoms[k].x[2];
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}
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}
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fgets(line,MAX_LINE_LENGTH,CarF);
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fgets(line,MAX_LINE_LENGTH,CarF);
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} /* End m (molecule) loop */
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center[0] /= (double) total_no_atoms;
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center[1] /= (double) total_no_atoms;
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center[2] /= (double) total_no_atoms;
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for (total_q=0.0,k=0; k < total_no_atoms; k++)
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total_q += atoms[k].q;
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@ -154,8 +164,10 @@ void ReadCarFile(void)
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/* Search coordinates to find lowest and highest for x, y, and z */
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if (periodic == 0) {
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// Added if/else statment STLM Oct 5 2010
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/* Added if/else statment STLM Oct 5 2010 */
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if (TriclinicFlag == 0) {
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/* no need to re-center the box, if we use min/max values */
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center[0] = center[1] = center[2] = 0.0;
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for ( k = 0; k < 3; k++) {
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lowest = atoms[0].x[k];
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highest = atoms[0].x[k];
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@ -164,8 +176,9 @@ void ReadCarFile(void)
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if (atoms[m].x[k] < lowest) lowest = atoms[m].x[k];
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if (atoms[m].x[k] > highest) highest = atoms[m].x[k];
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}
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pbc[k] = lowest;
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pbc[k+3] = highest;
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box[0][k] = lowest - 0.5;
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box[1][k] = highest + 0.5;
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box[2][k] = 0.0;
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}
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} else {
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printf("This tool only works for periodic systems with triclinic boxes");
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@ -173,11 +186,12 @@ void ReadCarFile(void)
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}
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} else {
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// Modified lines 176 - 201 Oct 5th 2010
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/* Modified lines 176 - 201 Oct 5th 2010 */
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if (TriclinicFlag == 0) {
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for (k=0; k < 3; k++) {
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pbc[k+3] = pbc[k];
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pbc[k] = 0.0;
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box[0][k] = -0.5*pbc[k] + center[k];
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box[1][k] = 0.5*pbc[k] + center[k];
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box[2][k] = 0.0;
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}
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} else {
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sq_c = pbc[2]*pbc[2];
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@ -186,21 +200,24 @@ void ReadCarFile(void)
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sin_gamma = sin(pbc[5]*PI_180);
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cos_beta = cos(pbc[4]*PI_180);
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sin_beta = sin(pbc[4]*PI_180);
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if (pflag > 1) {
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printf("pbc[3] %f pbc[4] %f pbc[5] %f\n", pbc[3] ,pbc[4] ,pbc[5]);
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printf("cos_alpha %f cos_beta %f cos_gamma %f\n", cos_alpha ,cos_beta ,cos_gamma);
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if (pflag > 2) {
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printf(" pbc[3] %f pbc[4] %f pbc[5] %f\n", pbc[3] ,pbc[4] ,pbc[5]);
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printf(" cos_alpha %f cos_beta %f cos_gamma %f\n", cos_alpha ,cos_beta ,cos_gamma);
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}
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A = pbc[0];
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B = pbc[1];
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C = pbc[2];
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pbc[0] = A;
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pbc[1] = B*sin_gamma;
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pbc[2] = sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma);
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pbc[3] = B * cos_gamma; // This is xy SLTM
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||||
pbc[4] = C * cos_beta; // This is xz SLTM
|
||||
pbc[5] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; // This is yz SLTM
|
||||
box[0][0] = -0.5*A + center[0];
|
||||
box[1][0] = 0.5*A + center[0];
|
||||
box[0][1] = -0.5*B*sin_gamma + center[1];
|
||||
box[1][1] = 0.5*B*sin_gamma + center[1];
|
||||
box[0][2] = -0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2];
|
||||
box[1][2] = 0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2];
|
||||
box[2][0] = B * cos_gamma; /* This is xy SLTM */
|
||||
box[2][1] = C * cos_beta; /* This is xz SLTM */
|
||||
box[2][2] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; /* This is yz SLTM */
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
/*
|
||||
*
|
||||
* msi2lmp.exe V3.6
|
||||
* msi2lmp.exe V3.8
|
||||
*
|
||||
* v3.6 KLA - Changes to output to either lammps 2001 (F90 version) or to
|
||||
* lammps 2005 (C++ version)
|
||||
|
|
@ -33,10 +33,11 @@
|
|||
* The program is started by supplying information at the command prompt
|
||||
* according to the usage described below.
|
||||
*
|
||||
* USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} -2001
|
||||
* USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} {-ignore} {-nocenter}
|
||||
*
|
||||
* -- msi2lmp3 is the name of the executable
|
||||
* -- ROOTNAME is the base name of the .car and .mdf files
|
||||
* -- all opther flags are optional and can be abbreviated (e.g. -p instead of -print)
|
||||
*
|
||||
* -- -print
|
||||
* # is the print level: 0 - silent except for errors
|
||||
|
|
@ -48,7 +49,12 @@
|
|||
* (II = Class II e.g., CFFx )
|
||||
* default is -class I
|
||||
*
|
||||
* -- -frc - specifies name of the forcefield file (e.g., cff91)
|
||||
* -- -ignore - tells msi2lmp to ignore warnings and errors and keep going
|
||||
*
|
||||
* -- -nocenter - tells msi2lmp to not center the box around the (geometrical)
|
||||
* center of the atoms, but around the origin
|
||||
*
|
||||
* -- -frc - specifies name of the forcefield file (e.g., cff91)
|
||||
*
|
||||
* If the name includes a hard wired directory (i.e., if the name
|
||||
* starts with . or /), then the name is used alone. Otherwise,
|
||||
|
|
@ -70,10 +76,7 @@
|
|||
*
|
||||
* By default, the program uses $BIOSYM_LIBRARY/cvff.frc
|
||||
*
|
||||
* -- -2001 will output a data file for the FORTRAN 90 version of LAMMPS (2001)
|
||||
* By default, the program will output for the C++ version of LAMMPS.
|
||||
*
|
||||
* -- output is written to a file called ROOTNAME.lammps{01/05}
|
||||
* -- output is written to a file called ROOTNAME.data
|
||||
*
|
||||
*
|
||||
****************************************************************
|
||||
|
|
@ -116,10 +119,12 @@
|
|||
/* global variables */
|
||||
|
||||
char *rootname;
|
||||
double pbc[9];
|
||||
double pbc[6];
|
||||
double box[3][3];
|
||||
int periodic = 1;
|
||||
int TriclinicFlag = 0;
|
||||
int forcefield = 0;
|
||||
int centerflag = 1;
|
||||
|
||||
int pflag;
|
||||
int iflag;
|
||||
|
|
@ -175,12 +180,10 @@ static int check_arg(char **arg, const char *flag, int num, int argc)
|
|||
|
||||
int main (int argc, char *argv[])
|
||||
{
|
||||
int n,i,found_sep; /* Counter */
|
||||
int outv;
|
||||
int n,i,found_sep;
|
||||
const char *frc_dir_name = NULL;
|
||||
const char *frc_file_name = NULL;
|
||||
|
||||
outv = 2005;
|
||||
pflag = 1;
|
||||
iflag = 0;
|
||||
forcefield = 1;
|
||||
|
|
@ -188,7 +191,7 @@ int main (int argc, char *argv[])
|
|||
frc_dir_name = getenv("BIOSYM_LIBRARY");
|
||||
|
||||
if (argc < 2) {
|
||||
printf("usage: %s <rootname> [-class <I|1|II|2>] [-frc <path to frc file>] [-p #] [-i]\n",argv[0]);
|
||||
printf("usage: %s <rootname> [-class <I|1|II|2>] [-frc <path to frc file>] [-print #] [-ignore] [-nocenter]\n",argv[0]);
|
||||
return 1;
|
||||
} else { /* rootname was supplied as first argument, copy to rootname */
|
||||
int len = strlen(argv[1]) + 1;
|
||||
|
|
@ -210,10 +213,6 @@ int main (int argc, char *argv[])
|
|||
printf("Unrecognized Forcefield class: %s\n",argv[n]);
|
||||
return 3;
|
||||
}
|
||||
} else if (strcmp(argv[n],"-2001") == 0) {
|
||||
outv = 2001;
|
||||
} else if (strcmp(argv[n],"-2005") == 0) {
|
||||
outv = 2005;
|
||||
} else if (strncmp(argv[n],"-f",2) == 0) {
|
||||
n++;
|
||||
if (check_arg(argv,"-frc",n,argc))
|
||||
|
|
@ -221,6 +220,8 @@ int main (int argc, char *argv[])
|
|||
frc_file_name = argv[n];
|
||||
} else if (strncmp(argv[n],"-i",2) == 0 ) {
|
||||
iflag = 1;
|
||||
} else if (strncmp(argv[n],"-n",2) == 0 ) {
|
||||
centerflag = 0;
|
||||
} else if (strncmp(argv[n],"-p",2) == 0) {
|
||||
n++;
|
||||
if (check_arg(argv,"-print",n,argc))
|
||||
|
|
@ -333,12 +334,8 @@ int main (int argc, char *argv[])
|
|||
printf("\n Check parameters for internal consistency\n");
|
||||
CheckLists();
|
||||
|
||||
if (outv == 2001) {
|
||||
WriteDataFile01(rootname,forcefield);
|
||||
|
||||
} else if (outv == 2005) {
|
||||
WriteDataFile05(rootname,forcefield);
|
||||
}
|
||||
/* Write out the final data */
|
||||
WriteDataFile(rootname,forcefield);
|
||||
|
||||
free(rootname);
|
||||
if (pflag > 0)
|
||||
|
|
|
|||
|
|
@ -24,12 +24,14 @@
|
|||
* and to make the program fully dynamic. The second version used
|
||||
* fixed dimension arrays for the internal coordinates.
|
||||
*
|
||||
* John Carpenter can be contacted by sending email to
|
||||
* jec374@earthlink.net
|
||||
*
|
||||
* November 2000
|
||||
*
|
||||
* The thrid version was revised in Fall 2011 by
|
||||
* Stephanie Teich-McGoldrick to add support non-orthogonal cells.
|
||||
*
|
||||
* The next revision was done in Summer 2013 by
|
||||
* Axel Kohlmeyer to improve portability to Windows compilers,
|
||||
* clean up command line parsing and improve compatibility with
|
||||
* the then current LAMMPS versions. This revision removes
|
||||
* compatibility with the obsolete LAMMPS version written in Fortran 90.
|
||||
*/
|
||||
|
||||
# include <stdio.h>
|
||||
|
|
@ -153,10 +155,12 @@ struct Atom {
|
|||
|
||||
extern char *rootname;
|
||||
extern char *FrcFileName;
|
||||
extern double pbc[9];
|
||||
extern double pbc[6]; /* A, B, C, alpha, beta, gamma */
|
||||
extern double box[3][3]; /* hi/lo for x/y/z and xy, xz, yz for triclinic */
|
||||
extern int periodic; /* 0= nonperiodic 1= 3-D periodic */
|
||||
extern int TriclinicFlag; /* 0= Orthogonal 1= Triclinic */
|
||||
extern int forcefield; /* 1= ClassI 2= ClassII */
|
||||
extern int centerflag; /* 1= center box 0= keep box */
|
||||
extern int pflag; /* print level: 0, 1, 2, 3 */
|
||||
extern int iflag; /* 0 stop at errors 1 = ignore errors */
|
||||
extern int *no_atoms;
|
||||
|
|
@ -200,5 +204,4 @@ extern void ReadFrcFile();
|
|||
extern void MakeLists();
|
||||
extern void GetParameters(int);
|
||||
extern void CheckLists();
|
||||
extern void WriteDataFile01(char *,int);
|
||||
extern void WriteDataFile05(char *,int);
|
||||
extern void WriteDataFile(char *,int);
|
||||
|
|
|
|||
Loading…
Reference in New Issue