update documentation for new implicit solvation keywords

comecattin · Oct 1, 2023 · c2f4366 · c2f4366
1 parent fa87b83
commit c2f4366
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Showing 8 changed files with 17 additions and 5 deletions.
diff --git a/doc/tinker-guide.pdf b/doc/tinker-guide.pdf
diff --git a/interface/c/tinker/detail/ksolut.hh b/interface/c/tinker/detail/ksolut.hh
@@ -8,6 +8,7 @@ extern "C" {
 extern double* TINKER_MOD(ksolut, pbr);
 extern double* TINKER_MOD(ksolut, csr);
 extern double* TINKER_MOD(ksolut, gkr);
+extern double* TINKER_MOD(ksolut, snk);
 #ifdef __cplusplus
 }
 #endif
diff --git a/interface/c/tinker/detail/potfit.hh b/interface/c/tinker/detail/potfit.hh
@@ -39,6 +39,9 @@ extern int* TINKER_MOD(potfit, fitpol);
 extern int* TINKER_MOD(potfit, fitcpen);
 extern int* TINKER_MOD(potfit, gatm);
 extern int* TINKER_MOD(potfit, fatm);
+extern int* TINKER_MOD(potfit, fxdpl);
+extern int* TINKER_MOD(potfit, fydpl);
+extern int* TINKER_MOD(potfit, fzdpl);
 extern int* TINKER_MOD(potfit, vchg);
 extern int* TINKER_MOD(potfit, vpol);
 extern int* TINKER_MOD(potfit, vcpen);

diff --git a/interface/c/tinker/detail/solute.hh b/interface/c/tinker/detail/solute.hh
@@ -36,7 +36,6 @@ extern double* TINKER_MOD(solute, uace);
 extern double* TINKER_MOD(solute, sneck);
 extern double* TINKER_MOD(solute, bornint);
 extern int TINKER_MOD(solute, useneck);
-extern int TINKER_MOD(solute, chemasn);
 extern int TINKER_MOD(solute, usetanh);
 #ifdef __cplusplus
 }

diff --git a/interface/cpp/tinker/detail/ksolut.hh b/interface/cpp/tinker/detail/ksolut.hh
@@ -6,14 +6,17 @@ namespace tinker { namespace ksolut {
 extern double*& pbr;
 extern double*& csr;
 extern double*& gkr;
+extern double*& snk;
 
 #ifdef TINKER_FORTRAN_MODULE_CPP
 extern "C" double* TINKER_MOD(ksolut, pbr);
 extern "C" double* TINKER_MOD(ksolut, csr);
 extern "C" double* TINKER_MOD(ksolut, gkr);
+extern "C" double* TINKER_MOD(ksolut, snk);
 
 double*& pbr = TINKER_MOD(ksolut, pbr);
 double*& csr = TINKER_MOD(ksolut, csr);
 double*& gkr = TINKER_MOD(ksolut, gkr);
+double*& snk = TINKER_MOD(ksolut, snk);
 #endif
 } }
diff --git a/interface/cpp/tinker/detail/potfit.hh b/interface/cpp/tinker/detail/potfit.hh
@@ -39,6 +39,9 @@ extern int*& fitpol;
 extern int*& fitcpen;
 extern int*& gatm;
 extern int*& fatm;
+extern int*& fxdpl;
+extern int*& fydpl;
+extern int*& fzdpl;
 extern int*& vchg;
 extern int*& vpol;
 extern int*& vcpen;
@@ -79,6 +82,9 @@ extern "C" int* TINKER_MOD(potfit, fitpol);
 extern "C" int* TINKER_MOD(potfit, fitcpen);
 extern "C" int* TINKER_MOD(potfit, gatm);
 extern "C" int* TINKER_MOD(potfit, fatm);
+extern "C" int* TINKER_MOD(potfit, fxdpl);
+extern "C" int* TINKER_MOD(potfit, fydpl);
+extern "C" int* TINKER_MOD(potfit, fzdpl);
 extern "C" int* TINKER_MOD(potfit, vchg);
 extern "C" int* TINKER_MOD(potfit, vpol);
 extern "C" int* TINKER_MOD(potfit, vcpen);
@@ -118,6 +124,9 @@ int*& fitpol = TINKER_MOD(potfit, fitpol);
 int*& fitcpen = TINKER_MOD(potfit, fitcpen);
 int*& gatm = TINKER_MOD(potfit, gatm);
 int*& fatm = TINKER_MOD(potfit, fatm);
+int*& fxdpl = TINKER_MOD(potfit, fxdpl);
+int*& fydpl = TINKER_MOD(potfit, fydpl);
+int*& fzdpl = TINKER_MOD(potfit, fzdpl);
 int*& vchg = TINKER_MOD(potfit, vchg);
 int*& vpol = TINKER_MOD(potfit, vpol);
 int*& vcpen = TINKER_MOD(potfit, vcpen);

diff --git a/interface/cpp/tinker/detail/solute.hh b/interface/cpp/tinker/detail/solute.hh
@@ -34,7 +34,6 @@ extern double*& uace;
 extern double*& sneck;
 extern double*& bornint;
 extern int& useneck;
-extern int& chemasn;
 extern int& usetanh;
 
 #ifdef TINKER_FORTRAN_MODULE_CPP
@@ -68,7 +67,6 @@ extern "C" double* TINKER_MOD(solute, uace);
 extern "C" double* TINKER_MOD(solute, sneck);
 extern "C" double* TINKER_MOD(solute, bornint);
 extern "C" int TINKER_MOD(solute, useneck);
-extern "C" int TINKER_MOD(solute, chemasn);
 extern "C" int TINKER_MOD(solute, usetanh);
 
 double& doffset = TINKER_MOD(solute, doffset);
@@ -101,7 +99,6 @@ double*& uace = TINKER_MOD(solute, uace);
 double*& sneck = TINKER_MOD(solute, sneck);
 double*& bornint = TINKER_MOD(solute, bornint);
 int& useneck = TINKER_MOD(solute, useneck);
-int& chemasn = TINKER_MOD(solute, chemasn);
 int& usetanh = TINKER_MOD(solute, usetanh);
 #endif
 } }
diff --git a/source/ksolv.f b/source/ksolv.f
@@ -956,7 +956,7 @@ subroutine kgk
             else if (value(1:6) .eq. 'SOLUTE') then
                radtyp = 'SOLUTE'
             end if
-         else if (keyword(1:12) .eq. 'NO-DESCREEN ') then
+         else if (keyword(1:11) .eq. 'NODESCREEN ') then
             descreen = .false.
          else if (keyword(1:18) .eq. 'DESCREEN-HYDROGEN ') then
             omithyd = .false.